2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[3-(pyrrolidin-1-yl)butyl]acetamide

• ChemBase编号: 348441
• 分子式: C28H41N3O3
• 平均质量: 467.64344
• 单一同位素质量: 467.31479219
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCC(N1CCCC1)C)C)c1ccccc1)CC1CCCCC1
• Canonical SMILES: O=C(N(CCC(N1CCCC1)C)C)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C28H41N3O3/c1-22(30-16-9-10-17-30)15-18-29(2)25(32)19-28(24-13-7-4-8-14-24)20-26(33)31(27(28)34)21-23-11-5-3-6-12-23/h4,7-8,13-14,22-23H,3,5-6,9-12,15-21H2,1-2H3
• InChIKey: BHRIJDUABPJIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[3-(pyrrolidin-1-yl)butyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[3-(pyrrolidin-1-yl)butyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-methyl-N-[3-(1-pyrrolidinyl)butyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.605457
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15831093
• LogD (pH = 7.4): 1.0731169
• Log P: 3.2430055
• 摩尔折射率: 134.8199 cm^3
• 极化性: 52.67026 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.52
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 9