N-(2,3-dihydro-1H-inden-2-yl)-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 672568
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(C(=O)N(C2Cc3c(C2)cccc3)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C19H27N3O2/c1-20(2)8-9-22-13-16(12-18(22)23)19(24)21(3)17-10-14-6-4-5-7-15(14)11-17/h4-7,16-17H,8-13H2,1-3H3
• InChIKey: BIERURHTJVEJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.060113
• LogD (pH = 7.4): -0.3047989
• Log P: 0.7945627
• 摩尔折射率: 95.2226 cm^3
• 极化性: 36.749924 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.41
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5