1'-[(3-methylquinoxalin-2-yl)methyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 384156
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1nc3c(nc1C)cccc3)CCC2
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H22N4O/c1-15-20(24-19-10-5-4-9-18(19)23-15)13-26-12-6-11-22(14-26)16-7-2-3-8-17(16)25-21(22)27/h2-5,7-10H,6,11-14H2,1H3,(H,25,27)
• InChIKey: AOUTXVRZDATWDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3-methylquinoxalin-2-yl)methyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[(3-methylquinoxalin-2-yl)methyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(3-methylquinoxalin-2-yl)methyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82546544
• LogD (pH = 7.4): 2.4695833
• Log P: 2.8332098
• 摩尔折射率: 105.1056 cm^3
• 极化性: 41.59362 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.36
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2