1-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 790883
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=c1c(CN2CCC3(CC2)Nc2ccccc2NC3=O)cc2c(n1C)cccc2
• InChI: InChI=1S/C23H24N4O2/c1-26-20-9-5-2-6-16(20)14-17(21(26)28)15-27-12-10-23(11-13-27)22(29)24-18-7-3-4-8-19(18)25-23/h2-9,14,25H,10-13,15H2,1H3,(H,24,29)
• InChIKey: XJMROEYYQUDRMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0080539
• LogD (pH = 7.4): 0.76194525
• Log P: 1.7345815
• 摩尔折射率: 116.3122 cm^3
• 极化性: 42.882736 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.59
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 2