1-[2-(dimethylamino)ethyl]-N-[2-(naphthalen-1-yl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 664071
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CC(C(=O)NC(c2c3c(ccc2)cccc3)(C)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NC(c1cccc2c1cccc2)(C)C)C
• InChI: InChI=1S/C22H29N3O2/c1-22(2,19-11-7-9-16-8-5-6-10-18(16)19)23-21(27)17-14-20(26)25(15-17)13-12-24(3)4/h5-11,17H,12-15H2,1-4H3,(H,23,27)
• InChIKey: FRIBAINQBNVJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[2-(naphthalen-1-yl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[2-(naphthalen-1-yl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[1-methyl-1-(1-naphthyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.472926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.98547727
• LogD (pH = 7.4): 0.76983666
• Log P: 1.8691983
• 摩尔折射率: 108.0983 cm^3
• 极化性: 43.166477 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.63
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6