4-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]benzene-1-sulfonamide

• ChemBase编号: 685081
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC1CC2(OCC1)CCOCC2)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H26N2O4S/c18-24(20,21)16-3-1-14(2-4-16)5-9-19-15-6-10-23-17(13-15)7-11-22-12-8-17/h1-4,15,19H,5-13H2,(H2,18,20,21)
• InChIKey: CZVIXBDCKNIZPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 4-(2-{1,9-dioxaspiro[5.5]undecan-4-ylamino}ethyl)benzenesulfonamide
• 别名: 4-[2-(1,9-dioxaspiro[5.5]undec-4-ylamino)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.621722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9527028
• LogD (pH = 7.4): -2.352403
• Log P: -0.23203486
• 摩尔折射率: 93.0595 cm^3
• 极化性: 37.256214 Å^3
• 极化表面积: 90.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -1.79
• 极化表面积: 90.65 Å^2
• 可自由旋转的化学键: 5