1-[(1-ethyl-1H-indol-6-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 544560
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc3n(ccc3cc1)CC)CC2
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C23H26N4O/c1-2-27-12-9-18-8-7-17(15-21(18)27)16-26-13-10-23(11-14-26)22(28)24-19-5-3-4-6-20(19)25-23/h3-9,12,15,25H,2,10-11,13-14,16H2,1H3,(H,24,28)
• InChIKey: DIHGYISQWAKLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-indol-6-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(1-ethylindol-6-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(1-ethyl-1H-indol-6-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.085477404
• LogD (pH = 7.4): 1.8153182
• Log P: 3.0437357
• 摩尔折射率: 115.391 cm^3
• 极化性: 44.060146 Å^3
• 极化表面积: 49.3 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: 2
• 质子供体: 2
• Log P: 3.59
• LOG S: -5.0
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 3