2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-(cyclopropylmethyl)-N-propylacetamide

• ChemBase编号: 428653
• 分子式: C24H31ClN2O3
• 平均质量: 430.96754
• 单一同位素质量: 430.20232054
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CC1CC1)CCC)c1c(Cl)cccc1
• Canonical SMILES: CCCN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl)CC1CC1
• InChI: InChI=1S/C24H31ClN2O3/c1-2-13-26(16-17-11-12-17)21(28)14-24(19-9-5-6-10-20(19)25)15-22(29)27(23(24)30)18-7-3-4-8-18/h5-6,9-10,17-18H,2-4,7-8,11-16H2,1H3
• InChIKey: MUKYDCKEHYNKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-(cyclopropylmethyl)-N-propylacetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-(cyclopropylmethyl)-N-propylacetamide
• 别名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]-N-(cyclopropylmethyl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 18.530197
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.846399
• LogD (pH = 7.4): 3.8463995
• Log P: 3.8463995
• 摩尔折射率: 116.6632 cm^3
• 极化性: 45.66028 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.34
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6