S-(4-fluoro-3-methylphenyl)-2-oxo-2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}ethane-1-sulfonamido

• ChemBase编号: 531315
• 分子式: C17H22FN3O4S
• 平均质量: 383.4376832
• 单一同位素质量: 383.13150542
• SMILES: S(=O)(=O)(NCC(=O)N1CCC2(CC(=O)NC2)CC1)c1cc(c(cc1)F)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)CNS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C17H22FN3O4S/c1-12-8-13(2-3-14(12)18)26(24,25)20-10-16(23)21-6-4-17(5-7-21)9-15(22)19-11-17/h2-3,8,20H,4-7,9-11H2,1H3,(H,19,22)
• InChIKey: MSJDRUSJSSAMOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-(4-fluoro-3-methylphenyl)-2-oxo-2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}ethane-1-sulfonamido
• IUPAC传统名: S-(4-fluoro-3-methylphenyl)-2-oxo-2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}ethanesulfonamido
• 别名: 4-fluoro-3-methyl-N-[2-oxo-2-(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)ethyl]benzenesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.779839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20625286
• LogD (pH = 7.4): -0.20783344
• Log P: -0.20623258
• 摩尔折射率: 93.7348 cm^3
• 极化性: 36.5597 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.58
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3