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

• ChemBase编号: 354602
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H25N5O/c1-14-13-18(15-5-4-6-15)24-20(22-14)26-11-9-21(10-12-26)19(27)23-16-7-2-3-8-17(16)25-21/h2-3,7-8,13,15,25H,4-6,9-12H2,1H3,(H,23,27)
• InChIKey: GRTZASGBOOGLPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.714824
• LogD (pH = 7.4): 2.7727246
• Log P: 2.7735176
• 摩尔折射率: 108.3386 cm^3
• 极化性: 39.524357 Å^3
• 极化表面积: 70.15 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: 3.9
• LOG S: -5.18
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2