1-(3-acetyl-1H-pyrazole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 419271
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C18H19N5O3/c1-11(24)14-10-15(22-21-14)16(25)23-8-6-18(7-9-23)17(26)19-12-4-2-3-5-13(12)20-18/h2-5,10,20H,6-9H2,1H3,(H,19,26)(H,21,22)
• InChIKey: FPIPFLPQVKORKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-acetyl-1H-pyrazole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(5-acetyl-2H-pyrazole-3-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(3-acetyl-1H-pyrazol-5-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 7.8379817
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.11317297
• LogD (pH = 7.4): -0.24243559
• Log P: -0.111231655
• 摩尔折射率: 98.584 cm^3
• 极化性: 35.31133 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: -1.16
• LOG S: -2.1
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2