3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(cyclopropylmethyl)-N-propylpropanamide

• ChemBase编号: 354071
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)N(CC2CC2)CCC)CCC1=O
• Canonical SMILES: CCCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)CC1CC1
• InChI: InChI=1S/C21H29ClN2O2/c1-2-13-24(15-17-3-4-17)20(26)10-12-21(11-9-19(25)23-21)14-16-5-7-18(22)8-6-16/h5-8,17H,2-4,9-15H2,1H3,(H,23,25)
• InChIKey: UFPWMUGUERVDGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(cyclopropylmethyl)-N-propylpropanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(cyclopropylmethyl)-N-propylpropanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-(cyclopropylmethyl)-N-propylpropanamide

理论计算性质

JChem

• Acid pKa: 13.845361
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3250785
• LogD (pH = 7.4): 3.3250797
• Log P: 3.32508
• 摩尔折射率: 104.3593 cm^3
• 极化性: 40.775272 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.74
• LOG S: -3.36
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7