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

• ChemBase编号: 664972
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)CC(C(=O)NCc2c3c(ccc2)cccc3)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1cccc2c1cccc2)C
• InChI: InChI=1S/C20H25N3O2/c1-22(2)10-11-23-14-17(12-19(23)24)20(25)21-13-16-8-5-7-15-6-3-4-9-18(15)16/h3-9,17H,10-14H2,1-2H3,(H,21,25)
• InChIKey: MJHOZWGYOMOPGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.792636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.682629
• LogD (pH = 7.4): 0.072685
• Log P: 1.1720465
• 摩尔折射率: 99.0413 cm^3
• 极化性: 39.47629 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: 1.35
• LOG S: -2.83
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6