N-(1-oxo-1-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}propan-2-yl)methanesulfonamide

• ChemBase编号: 672359
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(NC(C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C16H22N4O4S/c1-11(19-25(2,23)24)14(21)20-9-7-16(8-10-20)15(22)17-12-5-3-4-6-13(12)18-16/h3-6,11,18-19H,7-10H2,1-2H3,(H,17,22)
• InChIKey: GRMZAZTTXZRHAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-oxo-1-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}propan-2-yl)methanesulfonamide
• IUPAC传统名: N-(1-oxo-1-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}propan-2-yl)methanesulfonamide
• 别名: N-[1-methyl-2-oxo-2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)ethyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.145992
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.174578
• LogD (pH = 7.4): -1.1752592
• Log P: -1.1745692
• 摩尔折射率: 95.2162 cm^3
• 极化性: 36.23685 Å^3
• 极化表面积: 107.61 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: 3
• Log P: 0.03
• LOG S: -3.21
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 2