(3S,4S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 626312
• 分子式: C17H22ClNO4
• 平均质量: 339.81388
• 单一同位素质量: 339.12373587
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1c(c(c(cc1)OC)OC)Cl)C(=O)O
• Canonical SMILES: COc1ccc(c(c1OC)Cl)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H22ClNO4/c1-22-14-6-5-11(15(18)16(14)23-2)7-19-8-12(10-3-4-10)13(9-19)17(20)21/h5-6,10,12-13H,3-4,7-9H2,1-2H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: NUDSLYWWPXYWEB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(2-chloro-3,4-dimethoxybenzyl)-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9005852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10961328
• LogD (pH = 7.4): -0.12979518
• Log P: -0.10959415
• 摩尔折射率: 87.7778 cm^3
• 极化性: 34.455997 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -6.12
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6