3-(dimethylamino)-N-(2-methylnaphthalen-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 851927
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: C(=O)(N1CC(CC1)N(C)C)Nc1c2c(ccc1C)cccc2
• Canonical SMILES: CN(C1CCN(C1)C(=O)Nc1c(C)ccc2c1cccc2)C
• InChI: InChI=1S/C18H23N3O/c1-13-8-9-14-6-4-5-7-16(14)17(13)19-18(22)21-11-10-15(12-21)20(2)3/h4-9,15H,10-12H2,1-3H3,(H,19,22)
• InChIKey: AHNBOCAIKASENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-(2-methylnaphthalen-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(dimethylamino)-N-(2-methylnaphthalen-1-yl)pyrrolidine-1-carboxamide
• 别名: 3-(dimethylamino)-N-(2-methyl-1-naphthyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.843965
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3007494
• LogD (pH = 7.4): 1.3701205
• Log P: 2.7945073
• 摩尔折射率: 91.4682 cm^3
• 极化性: 35.661278 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.29
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2