3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide

• ChemBase编号: 402318
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)N[C@@H](c2ccc(cc2)OC)C)CCC1=O
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H27ClN2O3/c1-16(18-5-9-20(29-2)10-6-18)25-21(27)11-13-23(14-12-22(28)26-23)15-17-3-7-19(24)8-4-17/h3-10,16H,11-15H2,1-2H3,(H,25,27)(H,26,28)/t16-,23?/m1/s1
• InChIKey: XPZMBCKWLHKFBS-ADRQNKRLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.586544
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4248729
• LogD (pH = 7.4): 3.4248729
• Log P: 3.424873
• 摩尔折射率: 113.7426 cm^3
• 极化性: 44.405277 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -3.81
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7