N-(4-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)ethane-1-sulfonamide

• ChemBase编号: 505439
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2ccc(NS(=O)(=O)CC)cc2)CC1
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-3-26(24,25)19-15-7-5-14(6-8-15)16(22)21-12-10-18(13-21)9-4-11-20(2)17(18)23/h5-8,19H,3-4,9-13H2,1-2H3
• InChIKey: XMPLJQCOZLYYKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.193493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1052053
• LogD (pH = 7.4): 0.0991483
• Log P: 0.10528364
• 摩尔折射率: 99.0983 cm^3
• 极化性: 38.53233 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.45
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3