8-(2-fluoro-5-methylbenzenesulfonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 332927
• 分子式: C17H21FN2O5S
• 平均质量: 384.4224432
• 单一同位素质量: 384.115521
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)F)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)S(=O)(=O)c1cc(C)ccc1F)C
• InChI: InChI=1S/C17H21FN2O5S/c1-11-3-4-13(18)14(9-11)26(24,25)20-7-5-17(6-8-20)12(16(22)23)10-15(21)19(17)2/h3-4,9,12H,5-8,10H2,1-2H3,(H,22,23)
• InChIKey: CULKSMKWAJWTLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-fluoro-5-methylbenzenesulfonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(2-fluoro-5-methylbenzenesulfonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(2-fluoro-5-methylphenyl)sulfonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5984428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4309909
• LogD (pH = 7.4): -2.8777087
• Log P: 0.46587616
• 摩尔折射率: 91.86 cm^3
• 极化性: 35.90916 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.23
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2