2,3-dimethyl-5-{3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 338490
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC3(CC(=O)NC3)CC2)cc(c1C)C)N
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C17H23N3O4S/c1-11-7-13(8-14(12(11)2)25(18,23)24)16(22)20-5-3-17(4-6-20)9-15(21)19-10-17/h7-8H,3-6,9-10H2,1-2H3,(H,19,21)(H2,18,23,24)
• InChIKey: AZXDZTXBUNHLEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-{3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 2,3-dimethyl-5-{3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}benzenesulfonamide
• 别名: 2,3-dimethyl-5-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.17604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12040204
• LogD (pH = 7.4): 0.11976659
• Log P: 0.120410405
• 摩尔折射率: 94.8345 cm^3
• 极化性: 36.525284 Å^3
• 极化表面积: 109.57 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: 2
• Log P: -1.22
• LOG S: -2.13
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 2