(3S,4R)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 581191
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1scc(c1)CN(C)C)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C20H26N2O3S/c1-21(2)9-14-8-15(26-13-14)10-22-11-17(18(12-22)20(23)24)16-6-4-5-7-19(16)25-3/h4-8,13,17-18H,9-12H2,1-3H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: XNEHSGDPYZFRAO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6537344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3861935
• LogD (pH = 7.4): -0.61003613
• Log P: 0.04526928
• 摩尔折射率: 104.69 cm^3
• 极化性: 40.495728 Å^3
• 极化表面积: 53.01 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: 2.42
• LOG S: -6.07
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7