(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 548356
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1cnccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C18H20N2O3/c1-23-15-6-2-5-14(8-15)16-11-20(12-17(16)18(21)22)10-13-4-3-7-19-9-13/h2-9,16-17H,10-12H2,1H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: AJTJOAUWRGFRGB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.345241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9099985
• LogD (pH = 7.4): -0.9137286
• Log P: -0.90840024
• 摩尔折射率: 87.1005 cm^3
• 极化性: 33.893394 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.51
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5