4-({3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)benzene-1-sulfonamide

• ChemBase编号: 782057
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)cc1)N
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H20N4O4S/c20-28(26,27)14-7-5-13(6-8-14)17(24)23-11-9-19(10-12-23)18(25)21-15-3-1-2-4-16(15)22-19/h1-8,22H,9-12H2,(H,21,25)(H2,20,26,27)
• InChIKey: CKTYLRKFJSUHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)benzene-1-sulfonamide
• IUPAC传统名: 4-({3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)benzenesulfonamide
• 别名: 4-[(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.94358
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.32710218
• LogD (pH = 7.4): 0.32601693
• Log P: 0.32711616
• 摩尔折射率: 107.1462 cm^3
• 极化性: 40.020504 Å^3
• 极化表面积: 121.6 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: -0.02
• LOG S: -3.41
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 2