4-fluoro-3-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 383428
• 分子式: C15H18FN3O5S
• 平均质量: 371.3839232
• 单一同位素质量: 371.09511991
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC3(OC(=O)N(C3)C)CC2)c(cc1)F)N
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H18FN3O5S/c1-18-9-15(24-14(18)21)4-6-19(7-5-15)13(20)11-8-10(25(17,22)23)2-3-12(11)16/h2-3,8H,4-7,9H2,1H3,(H2,17,22,23)
• InChIKey: LQBNPWSFZZGEJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}benzenesulfonamide
• 别名: 4-fluoro-3-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.549688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35482803
• LogD (pH = 7.4): -0.35750887
• Log P: -0.35479367
• 摩尔折射率: 86.5706 cm^3
• 极化性: 33.5459 Å^3
• 极化表面积: 110.01 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: -0.92
• LOG S: -2.43
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 2