(2S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 623609
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)[C@H]1N(CCC1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)[C@@H]1CCCN1C)C
• InChI: InChI=1S/C19H27N3O/c1-5-16-13(3)15-10-12(2)9-14(18(15)21-16)11-20-19(23)17-7-6-8-22(17)4/h9-10,17,21H,5-8,11H2,1-4H3,(H,20,23)/t17-/m0/s1
• InChIKey: GNKNQNUERXZZKJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methylpyrrolidine-2-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.801478
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.82348627
• LogD (pH = 7.4): 2.5857384
• Log P: 3.2748015
• 摩尔折射率: 95.5331 cm^3
• 极化性: 37.592342 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.83
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4