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

• ChemBase编号: 779252
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CN1CC(CC1)N(C)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C20H30N4O/c1-5-18-14(2)17-10-15(6-7-19(17)22-18)11-21-20(25)13-24-9-8-16(12-24)23(3)4/h6-7,10,16,22H,5,8-9,11-13H2,1-4H3,(H,21,25)
• InChIKey: MQLCAZRDFACZTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.842696
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1860313
• LogD (pH = 7.4): 0.3332316
• Log P: 2.110473
• 摩尔折射率: 103.7913 cm^3
• 极化性: 41.03954 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: 2.42
• LOG S: -3.76
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 6