C20H21NO4 1-Pyrrolidinekarboksylsoer, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoreen-9-ylmethylester, (2S,4R)- (9CI, ACI)
| Wichtige fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 339.39 | - |
| Siedpunt (foarsein) | 549,8±40,0 °C | Druk: 760 Torr |
| Dichtheid (foarsein) | 1,318 ± 0,06 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (Foarsein) | 14.53±0.40 | Soerste temperatuer: 25 °C |
Kanonike SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4CO
Isomere SMILES C(OC(=O)N1[C@H](CO)C[C@@H](O)C1)C2C=3C(C=4C2=CC=CC4)=CC=CC3
YnChI
InChI=1S/C20H21NO4/c22-11-13-9-14(23)10-21(13)20(24)25-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,13-14,19,22-23H,9-12
H2/t13-,14+/m0/s1
InChI-kaai
SCXXARDQPGZAJU-UONOGXRCSA-N
3 Oare nammen foar dizze stof
1-Pyrrolidinekarboksylsoer, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoreen-9-ylmethylester, (2S-trans)- (ZCI); 9H-Fluoreen-9-ylmethyl (2S, 4R)-4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinekarboksylaat (ACI); (3R, 5S)-N-Fmoc-3-Hydroxypyrrolidine-5-Methanol
| Beskikbere eigenskippen |
| Biologysk |
| Gemysk |
| Dichtheid |
| Lipinski |
| Struktuer relatearre |
| Termysk |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 49.6 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 49.6 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 49.6 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 49.6 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 49.6 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 49.6 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 49.6 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 49.6 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 49.6 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 49.6 | pH 10; Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Gemysk
| Besit | Wearde | Betingst | Boarne |
| Koc | 569 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Koc | 569 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Koc | 569 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Koc | 569 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Koc | 569 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Koc | 569 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Koc | 569 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Koc | 569 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Koc | 569 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Koc | 569 | pH 10; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| logD | 2.53 | pH 1; Temperatuer: 25 °C | (1) ACD |
| logD | 2.53 | pH 2; Temperatuer: 25 °C | (1) ACD |
| logD | 2.53 | pH 3; Temperatuer: 25 °C | (1) ACD |
| logD | 2.53 | pH 4; Temperatuer: 25 °C | (1) ACD |
| logD | 2.53 | pH 5; Temperatuer: 25 °C | (1) ACD |
| logD | 2.53 | pH 6; Temperatuer: 25 °C | (1) ACD |
| logD | 2.53 | pH 7; Temperatuer: 25 °C | (1) ACD |
| logD | 2.53 | pH 8; Temperatuer: 25 °C | (1) ACD |
| logD | 2.53 | pH 9; Temperatuer: 25 °C | (1) ACD |
| logD | 2.53 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logP | 2.534±0.636 | Temperatuer: 25 °C | (1) ACD |
| Massa yntrinsike oplosberens | 0,078 g/L | Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,078 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,078 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,078 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,078 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,078 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,078 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,078 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,078 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,078 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,078 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,078 g/L | Unbufferd wetter pH 7.00; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 2,3 x 10-4 mol/L | Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,3 x 10-4 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,3 x 10-4 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,3 x 10-4 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,3 x 10-4 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,3 x 10-4 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,3 x 10-4 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,3 x 10-4 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,3 x 10-4 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 2,3 x 10-4 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,3 x 10-4 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,3 x 10-4 mol/L | Unbufferd wetter pH 7.00; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 339.39 | ||
| pKa | 14.53±0.40 | Soerste temperatuer: 25 °C | (1) ACD |
| pKa | -3.10±0.60 | Meast basistemperatuer: 25 °C | (1) ACD |
| Dampdruk | 6,35 x 10-13 Torr | Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dichtheid
| Besit | Wearde | Betingst | Boarne |
| Dichtheid | 1,318 ± 0,06 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molêr folume | 257,3 ± 3,0 cm3/mol | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Besit | Wearde | Betingst | Boarne |
| Frij rotearbere obligaasjes | 6 | (1) ACD | |
| H-akseptors | 5 | (1) ACD | |
| H Donateurs | 2 | (1) ACD | |
| H Donor/Akseptor Som | 7 | (1) ACD | |
| logP | 2.534±0.636 | Temperatuer: 25 °C | (1) ACD |
| Molekulêr gewicht | 339.39 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Poaloerflak | 70.0 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termysk
| Besit | Wearde | Betingst | Boarne |
| Siedpunt | 549,8±40,0 °C | Druk: 760 Torr | (1) ACD |
| Enthalpy fan ferdamping | 87,32 ± 3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flitspunt | 286,3±27,3 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikber
1H NMR
13C NMR
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