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

• ChemBase编号: 739971
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1nnc(cc1)c1ccccc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c28-21-22(24-19-9-5-4-8-18(19)23-21)12-14-27(15-13-22)20-11-10-17(25-26-20)16-6-2-1-3-7-16/h1-11,24H,12-15H2,(H,23,28)
• InChIKey: XEPKVPNBPKOBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-phenylpyridazin-3-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(6-phenylpyridazin-3-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(6-phenyl-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): 2.9554884
• LogD (pH = 7.4): 2.9611535
• Log P: 2.9612277
• 摩尔折射率: 113.3292 cm^3
• 极化性: 42.168003 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: 2.48
• LOG S: -4.03
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2