(3S,4R)-1-[2-(cyclopropylcarbamoyl)ethyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 848655
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)CCC(=O)NC1CC1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H26N2O5/c1-25-16-5-3-4-13(18(16)26-2)14-10-21(11-15(14)19(23)24)9-8-17(22)20-12-6-7-12/h3-5,12,14-15H,6-11H2,1-2H3,(H,20,22)(H,23,24)/t14-,15+/m0/s1
• InChIKey: HLDFICVXIUFSJK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(cyclopropylcarbamoyl)ethyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(cyclopropylcarbamoyl)ethyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(cyclopropylamino)-3-oxopropyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.075608
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9761628
• LogD (pH = 7.4): -1.9811021
• Log P: -1.9754118
• 摩尔折射率: 95.8221 cm^3
• 极化性: 37.45199 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.45
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8