1-(3-phenyl-1H-pyrazole-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 466465
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H21N5O2/c28-20(16-14-23-26-19(16)15-6-2-1-3-7-15)27-12-10-22(11-13-27)21(29)24-17-8-4-5-9-18(17)25-22/h1-9,14,25H,10-13H2,(H,23,26)(H,24,29)
• InChIKey: ZEDWQONHMRQCOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenyl-1H-pyrazole-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(3-phenyl-1H-pyrazole-4-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 10.808678
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0583162
• LogD (pH = 7.4): 2.0581763
• Log P: 2.058345
• 摩尔折射率: 113.4399 cm^3
• 极化性: 42.44593 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.55
• LOG S: -3.35
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 2