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

• ChemBase编号: 503526
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)nccc1N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1ccnc(n1)N1CCC2(CC1)Nc1ccccc1NC2=O)C)O
• InChI: InChI=1S/C20H26N6O3/c1-25(12-14(28)13-27)17-6-9-21-19(23-17)26-10-7-20(8-11-26)18(29)22-15-4-2-3-5-16(15)24-20/h2-6,9,14,24,27-28H,7-8,10-13H2,1H3,(H,22,29)
• InChIKey: ZCPUTOBHANCDPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.933342
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.49626616
• LogD (pH = 7.4): 0.54724425
• Log P: 0.66847694
• 摩尔折射率: 114.1523 cm^3
• 极化性: 40.987858 Å^3
• 极化表面积: 113.85 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: 5
• 质子供体: 4
• Log P: 1.39
• LOG S: -3.29
• 极化表面积: 113.85 Å^2
• 可自由旋转的化学键: 5