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

• ChemBase编号: 518397
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1nc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H20N4O/c26-20-21(24-18-8-4-3-7-17(18)23-20)11-13-25(14-12-21)19-10-9-15-5-1-2-6-16(15)22-19/h1-10,24H,11-14H2,(H,23,26)
• InChIKey: IUGSJGDSJCMVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(quinolin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(quinolin-2-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2-quinolinyl)-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): 2.8323498
• LogD (pH = 7.4): 3.2731264
• Log P: 3.283249
• 摩尔折射率: 104.7799 cm^3
• 极化性: 39.622047 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: 1.9
• LOG S: -3.33
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 1