3-[methyl(1-methylpyrrolidin-3-yl)amino]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

• ChemBase编号: 863131
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CCN(C1CN(CC1)C)C)C
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)NCc1cc(C)cc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C21H32N4O/c1-14-10-17(21-19(11-14)15(2)16(3)23-21)12-22-20(26)7-9-25(5)18-6-8-24(4)13-18/h10-11,18,23H,6-9,12-13H2,1-5H3,(H,22,26)
• InChIKey: DDTOJJIKMQSSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(1-methylpyrrolidin-3-yl)amino]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• IUPAC传统名: 3-[methyl(1-methylpyrrolidin-3-yl)amino]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• 别名: 3-[methyl(1-methylpyrrolidin-3-yl)amino]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.110304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3825809
• LogD (pH = 7.4): 0.067224346
• Log P: 2.3383846
• 摩尔折射率: 109.0079 cm^3
• 极化性: 42.806053 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: 2.11
• LOG S: -3.6
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 6