4-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,5-dimethylbenzene-1-sulfonamide

• ChemBase编号: 699189
• 分子式: C17H24ClNO4S
• 平均质量: 373.89476
• 单一同位素质量: 373.11145693
• SMILES: S(=O)(=O)(c1cc(c(cc1C)Cl)C)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1cc(Cl)c(cc1S(=O)(=O)NC1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C17H24ClNO4S/c1-12-10-16(13(2)9-15(12)18)24(20,21)19-14-3-6-23-17(11-14)4-7-22-8-5-17/h9-10,14,19H,3-8,11H2,1-2H3
• InChIKey: RSWVJWPBXCDCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,5-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 4-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,5-dimethylbenzenesulfonamide
• 别名: 4-chloro-N-1,9-dioxaspiro[5.5]undec-4-yl-2,5-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.8579855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2799642
• LogD (pH = 7.4): 2.2786434
• Log P: 2.279981
• 摩尔折射率: 94.8404 cm^3
• 极化性: 37.569546 Å^3
• 极化表面积: 64.63 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: 3.35
• LOG S: -4.99
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 2