2-(dimethylamino)-2-(3-methylphenyl)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)acetamide

• ChemBase编号: 570925
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)CCC1)Cc1c(CNC(=O)C(c2cc(ccc2)C)N(C)C)cccc1
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1ccccc1CN1CCCC1=O)C
• InChI: InChI=1S/C23H29N3O2/c1-17-8-6-11-18(14-17)22(25(2)3)23(28)24-15-19-9-4-5-10-20(19)16-26-13-7-12-21(26)27/h4-6,8-11,14,22H,7,12-13,15-16H2,1-3H3,(H,24,28)
• InChIKey: ZZVIJADJAFRLIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[(2-oxo-1-pyrrolidinyl)methyl]benzyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.389438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79833657
• LogD (pH = 7.4): 2.3731287
• Log P: 2.6545043
• 摩尔折射率: 112.5125 cm^3
• 极化性: 43.31241 Å^3
• 极化表面积: 52.65 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: 2.68
• LOG S: -4.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7