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

• ChemBase编号: 627765
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)NC2CCCC2)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)NC1CCCC1
• InChI: InChI=1S/C18H24N2O4/c1-24-16-9-5-4-8-13(16)14-10-20(11-15(14)17(21)22)18(23)19-12-6-2-3-7-12/h4-5,8-9,12,14-15H,2-3,6-7,10-11H2,1H3,(H,19,23)(H,21,22)/t14-,15+/m0/s1
• InChIKey: FHORTMZJSZDMBL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(cyclopentylcarbamoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(cyclopentylcarbamoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(cyclopentylamino)carbonyl]-4-(2-methoxyphenyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.310225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5724675
• LogD (pH = 7.4): -1.1680777
• Log P: 1.7874511
• 摩尔折射率: 88.9026 cm^3
• 极化性: 34.532623 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.93
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4