1-(2-methylquinoline-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 365722
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: C(=O)(c1c2c(nc(c1)C)cccc2)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C23H22N4O2/c1-15-14-17(16-6-2-3-7-18(16)24-15)21(28)27-12-10-23(11-13-27)22(29)25-19-8-4-5-9-20(19)26-23/h2-9,14,26H,10-13H2,1H3,(H,25,29)
• InChIKey: HHHYOTKRTXUBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylquinoline-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-methylquinoline-4-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2-methyl-4-quinolinyl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0061963
• LogD (pH = 7.4): 2.0100594
• Log P: 2.0101101
• 摩尔折射率: 113.5011 cm^3
• 极化性: 43.068127 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.71
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 1