4-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 525832
• 分子式: C15H19N3O5S
• 平均质量: 353.39346
• 单一同位素质量: 353.10454172
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC3(OC(=O)N(C3)C)CC2)cc1)N
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H19N3O5S/c1-17-10-15(23-14(17)20)6-8-18(9-7-15)13(19)11-2-4-12(5-3-11)24(16,21)22/h2-5H,6-10H2,1H3,(H2,16,21,22)
• InChIKey: MRNWIXQOPDZCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}benzenesulfonamide
• 别名: 4-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.943972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49750957
• LogD (pH = 7.4): -0.49859345
• Log P: -0.49749562
• 摩尔折射率: 86.3542 cm^3
• 极化性: 33.756416 Å^3
• 极化表面积: 110.01 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: 1
• Log P: -0.76
• LOG S: -2.44
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 2