N-(4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 745492
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C1(c2c(C)cccc2)(CN(CC1)Cc1ccc(NC(=O)C)cc1)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C20H24N2O2/c1-15-5-3-4-6-19(15)20(24)11-12-22(14-20)13-17-7-9-18(10-8-17)21-16(2)23/h3-10,24H,11-14H2,1-2H3,(H,21,23)
• InChIKey: RPWVEWZVCUZCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.596628
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.67419994
• LogD (pH = 7.4): 0.87178904
• Log P: 2.5721161
• 摩尔折射率: 97.866 cm^3
• 极化性: 37.191242 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.8
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4