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

• ChemBase编号: 587602
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: C(=O)(C(n1nccc1)C)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(C(n1cccn1)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H21N5O2/c1-13(23-10-4-9-19-23)16(24)22-11-7-18(8-12-22)17(25)20-14-5-2-3-6-15(14)21-18/h2-6,9-10,13,21H,7-8,11-12H2,1H3,(H,20,25)
• InChIKey: WOGIDUZZXAAKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-pyrazol-1-yl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(pyrazol-1-yl)propanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-(1H-pyrazol-1-yl)propanoyl]-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): 0.5379624
• LogD (pH = 7.4): 0.5381071
• Log P: 0.5381101
• 摩尔折射率: 107.214 cm^3
• 极化性: 35.41266 Å^3
• 极化表面积: 79.26 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: 1.15
• LOG S: -2.66
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2