4-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-N-methylbenzene-1-sulfonamide

• ChemBase编号: 534726
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(c1ccc(CN2CCC3(CC2)OCCCC3O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C17H26N2O4S/c1-18-24(21,22)15-6-4-14(5-7-15)13-19-10-8-17(9-11-19)16(20)3-2-12-23-17/h4-7,16,18,20H,2-3,8-13H2,1H3
• InChIKey: XFXBHKXRQGUZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-N-methylbenzenesulfonamide
• 别名: 4-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.176773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7509903
• LogD (pH = 7.4): -0.0541021
• Log P: 0.40476674
• 摩尔折射率: 93.5239 cm^3
• 极化性: 37.25725 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.64
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3