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

• ChemBase编号: 314387
• 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)NCC2CCCCC2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)NCC1CCCCC1
• InChI: InChI=1S/C21H29ClN2O2/c22-18-8-6-16(7-9-18)14-21(13-11-20(26)24-21)12-10-19(25)23-15-17-4-2-1-3-5-17/h6-9,17H,1-5,10-15H2,(H,23,25)(H,24,26)
• InChIKey: DQOYECKVMNAMGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.745838
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5557792
• LogD (pH = 7.4): 3.5557792
• Log P: 3.5557795
• 摩尔折射率: 103.993 cm^3
• 极化性: 40.775272 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 4.01
• LOG S: -3.64
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7