N-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)methanesulfonamide

• ChemBase编号: 618288
• 分子式: C12H22N2O5S
• 平均质量: 306.37848
• 单一同位素质量: 306.12494281
• SMILES: S(=O)(=O)(NCC(=O)N1CCC2(CC1)OCCCC2O)C
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CNS(=O)(=O)C
• InChI: InChI=1S/C12H22N2O5S/c1-20(17,18)13-9-11(16)14-6-4-12(5-7-14)10(15)3-2-8-19-12/h10,13,15H,2-9H2,1H3
• InChIKey: XJLJZBSVEYIJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)methanesulfonamide
• IUPAC传统名: N-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)methanesulfonamide
• 别名: N-[2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.971299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5327764
• LogD (pH = 7.4): -2.5337944
• Log P: -2.5327632
• 摩尔折射率: 72.5324 cm^3
• 极化性: 29.364664 Å^3
• 极化表面积: 95.94 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: 2
• Log P: -1.12
• LOG S: -1.79
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 2