(3S,4R)-4-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 382042
• 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](c2c(OC)cccc2)CN(C1)Cc1ccncc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C18H20N2O3/c1-23-17-5-3-2-4-14(17)15-11-20(12-16(15)18(21)22)10-13-6-8-19-9-7-13/h2-9,15-16H,10-12H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: SCXKGBKYZIMWCH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.003621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91321015
• LogD (pH = 7.4): -0.9128242
• Log P: -0.909428
• 摩尔折射率: 87.1005 cm^3
• 极化性: 33.893295 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