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

• ChemBase编号: 854701
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: N1(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)Nc1ccc(cc1)Oc1ccccc1F)C
• InChI: InChI=1S/C20H23FN2O4/c1-13(2)26-19-12-23(11-17(19)24)20(25)22-14-7-9-15(10-8-14)27-18-6-4-3-5-16(18)21/h3-10,13,17,19,24H,11-12H2,1-2H3,(H,22,25)/t17-,19-/m0/s1
• InChIKey: QVUDJKLVJGYDFZ-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500586
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9520667
• LogD (pH = 7.4): 2.9520662
• Log P: 2.9520667
• 摩尔折射率: 99.7229 cm^3
• 极化性: 38.00325 Å^3
• 极化表面积: 71.03 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.6
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5