1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 776297
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C23H26N4O/c1-15-7-8-18-17(13-15)16(2)21(24-18)14-27-11-9-23(10-12-27)22(28)25-19-5-3-4-6-20(19)26-23/h3-8,13,24,26H,9-12,14H2,1-2H3,(H,25,28)
• InChIKey: WXNTZOHCWSUYKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973721
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.54747874
• LogD (pH = 7.4): 2.3012838
• Log P: 3.4100957
• 摩尔折射率: 115.7056 cm^3
• 极化性: 43.983917 Å^3
• 极化表面积: 60.16 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: 2
• 质子供体: 3
• Log P: 3.58
• LOG S: -4.99
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 2