1-(6-chloroquinolin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 583173
• 分子式: C21H19ClN4O
• 平均质量: 378.85476
• 单一同位素质量: 378.12473893
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1c3c(ncc1)ccc(c3)Cl)CC2
• Canonical SMILES: Clc1ccc2c(c1)c(ccn2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H19ClN4O/c22-14-5-6-16-15(13-14)19(7-10-23-16)26-11-8-21(9-12-26)20(27)24-17-3-1-2-4-18(17)25-21/h1-7,10,13,25H,8-9,11-12H2,(H,24,27)
• InChIKey: ZLJGDOBBXPCJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloroquinolin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(6-chloroquinolin-4-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(6-chloro-4-quinolinyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1229732
• LogD (pH = 7.4): 3.118232
• Log P: 3.2928362
• 摩尔折射率: 109.2712 cm^3
• 极化性: 41.45779 Å^3
• 极化表面积: 57.26 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: 2
• 质子供体: 2
• Log P: 3.62
• LOG S: -5.05
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 1