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

• ChemBase编号: 533374
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H25N5O/c1-3-6-17-21-14(2)13-18(23-17)25-11-9-20(10-12-25)19(26)22-15-7-4-5-8-16(15)24-20/h4-5,7-8,13,24H,3,6,9-12H2,1-2H3,(H,22,26)
• InChIKey: PXJGPLQIZFTBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-propylpyrimidin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(6-methyl-2-propylpyrimidin-4-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(6-methyl-2-propyl-4-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): 1.8200665
• LogD (pH = 7.4): 3.0192182
• Log P: 3.117317
• 摩尔折射率: 105.9667 cm^3
• 极化性: 38.408348 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.03
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3