(3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 854506
• 分子式: C20H21ClFNO4
• 平均质量: 393.8364432
• 单一同位素质量: 393.11431406
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1c(c(cc(c1)Cl)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(Cl)cc(c1OC)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C20H21ClFNO4/c1-26-18-8-14(21)6-13(19(18)27-2)9-23-10-16(17(11-23)20(24)25)12-4-3-5-15(22)7-12/h3-8,16-17H,9-11H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: VIVJHIPLGGMRTP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(5-chloro-2,3-dimethoxybenzyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0562673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.904257
• LogD (pH = 7.4): 0.8415557
• Log P: 0.9031934
• 摩尔折射率: 100.7418 cm^3
• 极化性: 38.90269 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -7.36
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6