2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(oxan-2-ylmethyl)acetamide

• ChemBase编号: 397436
• 分子式: C24H31ClN2O4
• 平均质量: 446.96694
• 单一同位素质量: 446.19723516
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CC1OCCCC1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(N(CC1CCCCO1)C)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C24H31ClN2O4/c1-26(16-18-10-6-7-13-31-18)21(28)14-24(19-11-4-5-12-20(19)25)15-22(29)27(23(24)30)17-8-2-3-9-17/h4-5,11-12,17-18H,2-3,6-10,13-16H2,1H3
• InChIKey: PFAAEQZZUGVWGH-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-methyl-N-(oxan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(oxan-2-ylmethyl)acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.530203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0496497
• LogD (pH = 7.4): 3.0496497
• Log P: 3.0496497
• 摩尔折射率: 118.3043 cm^3
• 极化性: 46.37525 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.14
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6