(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 612690
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)C1CCN(CC1)C)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)C1CCN(CC1)C
• InChI: InChI=1S/C19H28N2O4/c1-20-9-7-13(8-10-20)21-11-15(16(12-21)19(22)23)14-5-4-6-17(24-2)18(14)25-3/h4-6,13,15-16H,7-12H2,1-3H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: DIZXWEOWKFYUGY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3169694
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.236627
• LogD (pH = 7.4): -1.7535012
• Log P: -1.5881823
• 摩尔折射率: 96.5591 cm^3
• 极化性: 37.733242 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.42
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5