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

• ChemBase编号: 735352
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: [nH]1c2c(c(c1C)CCNC(=O)[C@H]1NC(=O)CC1)cc(cc2F)F
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C16H17F2N3O2/c1-8-10(11-6-9(17)7-12(18)15(11)20-8)4-5-19-16(23)13-2-3-14(22)21-13/h6-7,13,20H,2-5H2,1H3,(H,19,23)(H,21,22)/t13-/m0/s1
• InChIKey: QNMLAVAIOBKJEH-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.72634
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.123923
• LogD (pH = 7.4): 1.1237438
• Log P: 1.1239252
• 摩尔折射率: 80.8433 cm^3
• 极化性: 31.263748 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: 1.36
• LOG S: -2.86
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4