(3S,4R)-4-(2-methoxyphenyl)-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 750931
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)CC(=O)N1CCCCC1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)CC(=O)N1CCCCC1
• InChI: InChI=1S/C19H26N2O4/c1-25-17-8-4-3-7-14(17)15-11-20(12-16(15)19(23)24)13-18(22)21-9-5-2-6-10-21/h3-4,7-8,15-16H,2,5-6,9-13H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: WDSWEHUEQKFXIF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-[2-oxo-2-(1-piperidinyl)ethyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3520153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4319916
• LogD (pH = 7.4): -1.4985102
• Log P: -1.4323555
• 摩尔折射率: 94.487 cm^3
• 极化性: 36.74866 Å^3
• 极化表面积: 70.08 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: 2.35
• LOG S: -3.73
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5