(2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 502707
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)[C@H]1NC(=O)CC1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)[C@@H]1CCC(=O)N1)F
• InChI: InChI=1S/C17H20FN3O2/c1-3-13-9(2)12-7-11(18)6-10(16(12)21-13)8-19-17(23)14-4-5-15(22)20-14/h6-7,14,21H,3-5,8H2,1-2H3,(H,19,23)(H,20,22)/t14-/m0/s1
• InChIKey: ZCILGWGQDCHFKE-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.877496
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.7285043
• LogD (pH = 7.4): 1.7283778
• Log P: 1.7285058
• 摩尔折射率: 85.4371 cm^3
• 极化性: 33.29332 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 1.97
• LOG S: -2.9
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3