1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 609682
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2c(nc(n1)C)CNCC2)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1nc(N2CCC3(CC2)Nc2ccccc2NC3=O)c2c(n1)CNCC2
• InChI: InChI=1S/C20H24N6O/c1-13-22-17-12-21-9-6-14(17)18(23-13)26-10-7-20(8-11-26)19(27)24-15-4-2-3-5-16(15)25-20/h2-5,21,25H,6-12H2,1H3,(H,24,27)
• InChIKey: XIFYCXQPZXRJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973734
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7727464
• LogD (pH = 7.4): 0.9635922
• Log P: 1.562403
• 摩尔折射率: 108.1827 cm^3
• 极化性: 39.20775 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.33
• LOG S: -3.45
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 1