1-[3-(1H-imidazol-2-yl)benzoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 631474
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(c3ncc[nH]3)ccc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C22H21N5O2/c28-20(16-5-3-4-15(14-16)19-23-10-11-24-19)27-12-8-22(9-13-27)21(29)25-17-6-1-2-7-18(17)26-22/h1-7,10-11,14,26H,8-9,12-13H2,(H,23,24)(H,25,29)
• InChIKey: UEJFMRWGFMXPIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.46363
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.96307147
• LogD (pH = 7.4): 1.5988805
• Log P: 1.6273856
• 摩尔折射率: 123.0447 cm^3
• 极化性: 41.761623 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: 1.36
• LOG S: -3.19
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 2