2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 446691
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CN1CC(CC1)N(C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CN1CCC(C1)N(C)C)C
• InChI: InChI=1S/C21H32N4O/c1-6-19-15(3)18-10-14(2)9-16(21(18)23-19)11-22-20(26)13-25-8-7-17(12-25)24(4)5/h9-10,17,23H,6-8,11-13H2,1-5H3,(H,22,26)
• InChIKey: AEFQQNUSKAFUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.878352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6794375
• LogD (pH = 7.4): 0.8414353
• Log P: 2.6238942
• 摩尔折射率: 108.8325 cm^3
• 极化性: 42.805588 Å^3
• 极化表面积: 51.37 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: 2
• Log P: 2.88
• LOG S: -4.26
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 6