4-methoxy-3-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 563310
• 分子式: C15H19N3O6S
• 平均质量: 369.39286
• 单一同位素质量: 369.09945634
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC3(OC(=O)N(C3)C)CC2)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC2(C1)OC(=O)N(C2)C)S(=O)(=O)N
• InChI: InChI=1S/C15H19N3O6S/c1-17-8-15(24-14(17)20)5-6-18(9-15)13(19)11-7-10(25(16,21)22)3-4-12(11)23-2/h3-4,7H,5-6,8-9H2,1-2H3,(H2,16,21,22)
• InChIKey: QTFLSQNTOLCNQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-3-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}benzenesulfonamide
• 别名: 4-methoxy-3-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.231195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71513385
• LogD (pH = 7.4): -0.7156937
• Log P: -0.71512663
• 摩尔折射率: 87.952 cm^3
• 极化性: 34.492424 Å^3
• 极化表面积: 119.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.31
• 极化表面积: 119.24 Å^2
• 可自由旋转的化学键: 3