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

• ChemBase编号: 654342
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(NCCC(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H22N4O4S/c1-25(23,24)17-9-6-14(21)20-10-7-16(8-11-20)15(22)18-12-4-2-3-5-13(12)19-16/h2-5,17,19H,6-11H2,1H3,(H,18,22)
• InChIKey: NZCFAKNWJOKJPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.208404
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5063418
• LogD (pH = 7.4): -1.5063806
• Log P: -1.5063207
• 摩尔折射率: 95.4217 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.15
• LOG S: -3.05
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 3