2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide

• ChemBase编号: 662412
• 分子式: C17H22FN3O3S
• 平均质量: 367.4382832
• 单一同位素质量: 367.1365908
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Cc1c([nH]c2c1cccc2F)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H22FN3O3S/c1-12-14(13-5-4-6-15(18)17(13)20-12)11-16(22)19-7-10-25(23,24)21-8-2-3-9-21/h4-6,20H,2-3,7-11H2,1H3,(H,19,22)
• InChIKey: SASPHCKIFJVJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(1-pyrrolidinylsulfonyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.398908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7673172
• LogD (pH = 7.4): 0.7673171
• Log P: 0.7673172
• 摩尔折射率: 94.0932 cm^3
• 极化性: 37.507706 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5