(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 482288
• 分子式: C20H22FNO4
• 平均质量: 359.3913832
• 单一同位素质量: 359.15328641
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1cc(c(cc1)F)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C20H22FNO4/c1-25-15-5-3-4-14(9-15)16-11-22(12-17(16)20(23)24)10-13-6-7-18(21)19(8-13)26-2/h3-9,16-17H,10-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: CJOCOWGIUPMLQA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(4-fluoro-3-methoxybenzyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1270976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2945496
• LogD (pH = 7.4): 0.28287816
• Log P: 0.29522124
• 摩尔折射率: 95.937 cm^3
• 极化性: 36.992172 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: 2.89
• LOG S: -6.36
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6