1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 328786
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1n[nH]c(c1)CC(C)C)CC2
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C20H27N5O/c1-14(2)11-15-12-16(24-23-15)13-25-9-7-20(8-10-25)19(26)21-17-5-3-4-6-18(17)22-20/h3-6,12,14,22H,7-11,13H2,1-2H3,(H,21,26)(H,23,24)
• InChIKey: CDNFSMKTKFAORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.956047
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.65219134
• LogD (pH = 7.4): 2.0452974
• Log P: 2.2038171
• 摩尔折射率: 106.6477 cm^3
• 极化性: 39.310684 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.7
• LOG S: -4.08
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4