4-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 338245
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)cc1)N
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H21N3O4S/c1-18-9-2-7-16(15(18)21)8-10-19(11-16)14(20)12-3-5-13(6-4-12)24(17,22)23/h3-6H,2,7-11H2,1H3,(H2,17,22,23)
• InChIKey: MFJAWHUUUHCVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzenesulfonamide
• 别名: 4-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.943711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17083612
• LogD (pH = 7.4): -0.17192045
• Log P: -0.17082195
• 摩尔折射率: 89.7006 cm^3
• 极化性: 34.841957 Å^3
• 极化表面积: 100.78 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: -0.94
• LOG S: -2.27
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 2