3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-cyclohexyl-N-(prop-2-yn-1-yl)propanamide

• ChemBase编号: 317971
• 分子式: C23H29ClN2O2
• 平均质量: 400.94156
• 单一同位素质量: 400.19175586
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)N(C2CCCCC2)CC#C)CCC1=O
• Canonical SMILES: C#CCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)C1CCCCC1
• InChI: InChI=1S/C23H29ClN2O2/c1-2-16-26(20-6-4-3-5-7-20)22(28)13-15-23(14-12-21(27)25-23)17-18-8-10-19(24)11-9-18/h1,8-11,20H,3-7,12-17H2,(H,25,27)
• InChIKey: IJJOAIBIUMZUGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-cyclohexyl-N-(prop-2-yn-1-yl)propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-cyclohexyl-N-(prop-2-yn-1-yl)propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-cyclohexyl-N-2-propyn-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 13.782333
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6925251
• LogD (pH = 7.4): 3.6925256
• Log P: 3.6925259
• 摩尔折射率: 111.7391 cm^3
• 极化性: 43.359974 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.34
• LOG S: -3.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8