4-fluoro-3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 325750
• 分子式: C16H20FN3O4S
• 平均质量: 369.4111032
• 单一同位素质量: 369.11585536
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)c(cc1)F)N
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H20FN3O4S/c1-19-7-2-5-16(15(19)22)6-8-20(10-16)14(21)12-9-11(25(18,23)24)3-4-13(12)17/h3-4,9H,2,5-8,10H2,1H3,(H2,18,23,24)
• InChIKey: FMFBXVWHQLUPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzenesulfonamide
• 别名: 4-fluoro-3-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.549633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.028154586
• LogD (pH = 7.4): -0.030835552
• Log P: -0.028120011
• 摩尔折射率: 89.917 cm^3
• 极化性: 34.605354 Å^3
• 极化表面积: 100.78 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: 4
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.26
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 2