5-[(4-chlorophenyl)methyl]-5-{3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 392003
• 分子式: C25H29ClN2O3
• 平均质量: 440.96236
• 单一同位素质量: 440.18667048
• SMILES: N1(C(c2c(OC)cccc2)CCC1)C(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H29ClN2O3/c1-31-22-7-3-2-5-20(22)21-6-4-16-28(21)24(30)13-15-25(14-12-23(29)27-25)17-18-8-10-19(26)11-9-18/h2-3,5,7-11,21H,4,6,12-17H2,1H3,(H,27,29)
• InChIKey: ZHBJUIYOZJSMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-chlorophenyl)methyl]-5-{3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(4-chlorophenyl)methyl]-5-{3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 5-(4-chlorobenzyl)-5-{3-[2-(2-methoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.516437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6975384
• LogD (pH = 7.4): 3.6975384
• Log P: 3.6975386
• 摩尔折射率: 121.4317 cm^3
• 极化性: 47.359154 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.49
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6