(3S,4S)-4-cyclopropyl-1-(3,5-dichloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 788819
• 分子式: C16H17Cl2NO4
• 平均质量: 358.21648
• 单一同位素质量: 357.05346339
• SMILES: N1(C(=O)c2c(c(cc(c2)Cl)Cl)OC)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: COc1c(Cl)cc(cc1C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cl
• InChI: InChI=1S/C16H17Cl2NO4/c1-23-14-10(4-9(17)5-13(14)18)15(20)19-6-11(8-2-3-8)12(7-19)16(21)22/h4-5,8,11-12H,2-3,6-7H2,1H3,(H,21,22)/t11-,12+/m0/s1
• InChIKey: JDVYWYLOWXFMCP-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(3,5-dichloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(3,5-dichloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(3,5-dichloro-2-methoxybenzoyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7868774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0240663
• LogD (pH = 7.4): -0.52942085
• Log P: 2.7389405
• 摩尔折射率: 86.4485 cm^3
• 极化性: 33.39001 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 2.81
• LOG S: -4.21
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4