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

• ChemBase编号: 759601
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)n1cccn1
• InChI: InChI=1S/C19H23N5O2/c1-2-16(24-11-5-10-20-24)17(25)23-12-8-19(9-13-23)18(26)21-14-6-3-4-7-15(14)22-19/h3-7,10-11,16,22H,2,8-9,12-13H2,1H3,(H,21,26)
• InChIKey: ZALVQWHEWFPAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-pyrazol-1-yl)butanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(pyrazol-1-yl)butanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-(1H-pyrazol-1-yl)butanoyl]-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0604901
• LogD (pH = 7.4): 1.0606296
• Log P: 1.0606325
• 摩尔折射率: 111.738 cm^3
• 极化性: 37.249233 Å^3
• 极化表面积: 79.26 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: 1.68
• LOG S: -3.21
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3