N-{1,9-dioxaspiro[5.5]undecan-4-yl}pyridine-3-sulfonamide

• ChemBase编号: 597805
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: S(=O)(=O)(c1cnccc1)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=S(=O)(c1cccnc1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C14H20N2O4S/c17-21(18,13-2-1-6-15-11-13)16-12-3-7-20-14(10-12)4-8-19-9-5-14/h1-2,6,11-12,16H,3-5,7-10H2
• InChIKey: CYRMHAKTYDMQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}pyridine-3-sulfonamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}pyridine-3-sulfonamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-ylpyridine-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.456315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5686367
• LogD (pH = 7.4): -0.5719424
• Log P: -0.5685789
• 摩尔折射率: 77.7963 cm^3
• 极化性: 31.272955 Å^3
• 极化表面积: 77.52 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: 0.39
• LOG S: -2.04
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 2