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

• ChemBase编号: 472985
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H23N5O2/c26-17-20(23-16-5-2-1-4-15(16)22-17)8-12-24(13-9-20)18(27)19(6-7-19)14-25-11-3-10-21-25/h1-5,10-11,23H,6-9,12-14H2,(H,22,26)
• InChIKey: NPVOKPSLXITEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]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: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.841462
• LogD (pH = 7.4): 0.84163
• Log P: 0.84163326
• 摩尔折射率: 114.6928 cm^3
• 极化性: 38.36497 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: 0.97
• LOG S: -2.69
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3