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

• ChemBase编号: 739594
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1nnc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H19N5O/c1-12-6-7-15(21-20-12)22-10-8-17(9-11-22)16(23)18-13-4-2-3-5-14(13)19-17/h2-7,19H,8-11H2,1H3,(H,18,23)
• InChIKey: QMCPDPRNUHLBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridazin-3-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(6-methylpyridazin-3-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(6-methyl-3-pyridazinyl)-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): 1.0257908
• LogD (pH = 7.4): 1.0590793
• Log P: 1.0595222
• 摩尔折射率: 93.1565 cm^3
• 极化性: 32.975414 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.34
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 1