1-{[2-(propylamino)pyrimidin-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 640956
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cnc(nc1)NCCC)CC2
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H26N6O/c1-2-9-21-19-22-12-15(13-23-19)14-26-10-7-20(8-11-26)18(27)24-16-5-3-4-6-17(16)25-20/h3-6,12-13,25H,2,7-11,14H2,1H3,(H,24,27)(H,21,22,23)
• InChIKey: HJNRWDBZVGMPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(propylamino)pyrimidin-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{[2-(propylamino)pyrimidin-5-yl]methyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-{[2-(propylamino)-5-pyrimidinyl]methyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973201
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5402733
• LogD (pH = 7.4): 1.1056435
• Log P: 1.4718739
• 摩尔折射率: 110.7359 cm^3
• 极化性: 40.091167 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.8
• LOG S: -3.41
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5