1-(quinolin-5-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 597967
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C22H22N4O/c27-21-22(25-20-8-2-1-7-19(20)24-21)10-13-26(14-11-22)15-16-5-3-9-18-17(16)6-4-12-23-18/h1-9,12,25H,10-11,13-15H2,(H,24,27)
• InChIKey: NIHTWBSVOJUCAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(quinolin-5-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(quinolin-5-ylmethyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(5-quinolinylmethyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6193134
• LogD (pH = 7.4): 1.0237479
• Log P: 2.5221443
• 摩尔折射率: 108.5805 cm^3
• 极化性: 41.868855 Å^3
• 极化表面积: 57.26 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: 2.6
• LOG S: -4.03
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 2