(3S,4R)-1-{[3-(difluoromethoxy)phenyl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 544772
• 分子式: C20H21F2NO4
• 平均质量: 377.3818464
• 单一同位素质量: 377.1438646
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1cc(OC(F)F)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C20H21F2NO4/c1-26-15-6-3-5-14(9-15)17-11-23(12-18(17)19(24)25)10-13-4-2-7-16(8-13)27-20(21)22/h2-9,17-18,20H,10-12H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: AEHZGAPSQSYOSO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[3-(difluoromethoxy)phenyl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[3-(difluoromethoxy)phenyl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(difluoromethoxy)benzyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1341581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0773933
• LogD (pH = 7.4): 1.075048
• Log P: 1.0783446
• 摩尔折射率: 95.7295 cm^3
• 极化性: 36.785336 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -6.64
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7