(3S,4S)-N-[2-(4-fluorophenoxy)pyridin-3-yl]-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carboxamide

• ChemBase编号: 751778
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: N1(C(=O)Nc2c(Oc3ccc(F)cc3)nccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)Nc1cccnc1Oc1ccc(cc1)F)C
• InChI: InChI=1S/C19H22FN3O4/c1-12(2)26-17-11-23(10-16(17)24)19(25)22-15-4-3-9-21-18(15)27-14-7-5-13(20)6-8-14/h3-9,12,16-17,24H,10-11H2,1-2H3,(H,22,25)/t16-,17-/m0/s1
• InChIKey: BCBBZPGTDPOSBT-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-[2-(4-fluorophenoxy)pyridin-3-yl]-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-[2-(4-fluorophenoxy)pyridin-3-yl]-3-hydroxy-4-isopropoxypyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-[2-(4-fluorophenoxy)pyridin-3-yl]-3-hydroxy-4-isopropoxypyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.971888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.328822
• LogD (pH = 7.4): 2.3287408
• Log P: 2.3288517
• 摩尔折射率: 97.8795 cm^3
• 极化性: 37.14873 Å^3
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.03
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 5