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

• ChemBase编号: 318979
• 分子式: C27H27ClN2O2
• 平均质量: 446.96848
• 单一同位素质量: 446.17610579
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NC(c2ccccc2)c2ccccc2)CCC1=O
• Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C27H27ClN2O2/c28-23-13-11-20(12-14-23)19-27(18-16-25(32)30-27)17-15-24(31)29-26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,26H,15-19H2,(H,29,31)(H,30,32)
• InChIKey: NNWRHZMLFJCXCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.82984
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.950209
• LogD (pH = 7.4): 4.950208
• Log P: 4.9502096
• 摩尔折射率: 127.1434 cm^3
• 极化性: 49.634735 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.67
• LOG S: -5.21
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8