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

• ChemBase编号: 852645
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(C(=O)N(C2Cc3c(C2)cccc3)CCC)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CCCN(C(=O)C1CC(=O)N(C1)CCN(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H31N3O2/c1-4-9-24(19-12-16-7-5-6-8-17(16)13-19)21(26)18-14-20(25)23(15-18)11-10-22(2)3/h5-8,18-19H,4,9-15H2,1-3H3
• InChIKey: QJVQEHJSKWRJBR-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]-5-oxo-N-propylpyrrolidine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-[2-(dimethylamino)ethyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-[2-(dimethylamino)ethyl]-5-oxo-N-propyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1807828
• LogD (pH = 7.4): 0.57453144
• Log P: 1.673893
• 摩尔折射率: 104.4952 cm^3
• 极化性: 40.43399 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.52
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7