N-benzyl-5-hydroxy-N-methyl-1-oxa-9-azaspiro[5.5]undecane-9-sulfonamide

• ChemBase编号: 622161
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1CCC2(CC1)OCCCC2O)N(Cc1ccccc1)C
• Canonical SMILES: OC1CCCOC21CCN(CC2)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H26N2O4S/c1-18(14-15-6-3-2-4-7-15)24(21,22)19-11-9-17(10-12-19)16(20)8-5-13-23-17/h2-4,6-7,16,20H,5,8-14H2,1H3
• InChIKey: NDPAZVVTBIJZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-hydroxy-N-methyl-1-oxa-9-azaspiro[5.5]undecane-9-sulfonamide
• IUPAC传统名: N-benzyl-5-hydroxy-N-methyl-1-oxa-9-azaspiro[5.5]undecane-9-sulfonamide
• 别名: N-benzyl-5-hydroxy-N-methyl-1-oxa-9-azaspiro[5.5]undecane-9-sulfonamide

理论计算性质

JChem

• Acid pKa: 13.986151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28829005
• LogD (pH = 7.4): 0.28829068
• Log P: 0.2882908
• 摩尔折射率: 92.9096 cm^3
• 极化性: 37.29649 Å^3
• 极化表面积: 70.08 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: 0.52
• LOG S: -2.23
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2