2-(dimethylamino)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzamide

• ChemBase编号: 723342
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccccc2)c(N(C)C)cccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C21H25N3O2/c1-23(2)19-11-7-6-10-18(19)21(26)22-17-14-20(25)24(15-17)13-12-16-8-4-3-5-9-16/h3-11,17H,12-15H2,1-2H3,(H,22,26)
• InChIKey: BBYMWWPLDLPSDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzamide
• IUPAC传统名: 2-(dimethylamino)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzamide
• 别名: 2-(dimethylamino)-N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.404969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4120362
• LogD (pH = 7.4): 2.4123836
• Log P: 2.412388
• 摩尔折射率: 103.9301 cm^3
• 极化性: 39.105595 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5