3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 628713
• 分子式: C14H28N2O4S
• 平均质量: 320.44812
• 单一同位素质量: 320.17697839
• SMILES: S(=O)(=O)(N(C)C)CCCN1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H28N2O4S/c1-15(2)21(18,19)12-4-8-16-9-6-14(7-10-16)13(17)5-3-11-20-14/h13,17H,3-12H2,1-2H3
• InChIKey: IEZDCNKHBDMQQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.986285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8707602
• LogD (pH = 7.4): -2.0971065
• Log P: -1.1966866
• 摩尔折射率: 82.7372 cm^3
• 极化性: 33.25658 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.35
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4