1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 333921
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H19N7O2/c1-12-6-9-26-15(23-24-18(26)20-12)16(27)25-10-7-19(8-11-25)17(28)21-13-4-2-3-5-14(13)22-19/h2-6,9,22H,7-8,10-11H2,1H3,(H,21,28)
• InChIKey: OFLBVKFFBKCQGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8964026
• LogD (pH = 7.4): -0.89640355
• Log P: -0.8964021
• 摩尔折射率: 108.0048 cm^3
• 极化性: 37.727585 Å^3
• 极化表面积: 104.52 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: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.42
• 极化表面积: 104.52 Å^2
• 可自由旋转的化学键: 1