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

• ChemBase编号: 863583
• 分子式: C17H21FN2O5S
• 平均质量: 384.4224432
• 单一同位素质量: 384.115521
• SMILES: S(=O)(=O)(N1CCC2(C(CC(=O)N2C)C(=O)O)CC1)c1c(cc(cc1)F)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)S(=O)(=O)c1ccc(cc1C)F)C
• InChI: InChI=1S/C17H21FN2O5S/c1-11-9-12(18)3-4-14(11)26(24,25)20-7-5-17(6-8-20)13(16(22)23)10-15(21)19(17)2/h3-4,9,13H,5-8,10H2,1-2H3,(H,22,23)
• InChIKey: KVWHVNZLYRENBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.424769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5980046
• LogD (pH = 7.4): -2.9306474
• Log P: 0.46587616
• 摩尔折射率: 91.86 cm^3
• 极化性: 35.909195 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: 1.95
• LOG S: -3.67
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2