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

• ChemBase编号: 645951
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1CN(C(=O)C1)CCN(C)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C21H30N4O2/c1-5-18-14(2)17-10-15(6-7-19(17)23-18)12-22-21(27)16-11-20(26)25(13-16)9-8-24(3)4/h6-7,10,16,23H,5,8-9,11-13H2,1-4H3,(H,22,27)
• InChIKey: OOFOBHHJIRSXAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.840084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3378385
• LogD (pH = 7.4): 0.41747534
• Log P: 1.5168369
• 摩尔折射率: 108.3925 cm^3
• 极化性: 42.529163 Å^3
• 极化表面积: 68.44 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: 2
• Log P: 1.5
• LOG S: -3.18
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 7