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

• ChemBase编号: 423675
• 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)C(C)(C)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H27N5O/c1-19(2,3)17-12-14(23-24-17)13-25-10-8-20(9-11-25)18(26)21-15-6-4-5-7-16(15)22-20/h4-7,12,22H,8-11,13H2,1-3H3,(H,21,26)(H,23,24)
• InChIKey: XAESMMIKRMVRLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(5-tert-butyl-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: 12.926681
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.75666463
• LogD (pH = 7.4): 2.0841248
• Log P: 2.215203
• 摩尔折射率: 106.3678 cm^3
• 极化性: 39.309856 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 2.52
• LOG S: -3.93
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 3