1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 794037
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C23H26N4O/c1-15-16(2)24-21-17(6-5-7-18(15)21)14-27-12-10-23(11-13-27)22(28)25-19-8-3-4-9-20(19)26-23/h3-9,24,26H,10-14H2,1-2H3,(H,25,28)
• InChIKey: DETCECLQDGEMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973767
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.0048858803
• LogD (pH = 7.4): 1.6239063
• Log P: 3.1762345
• 摩尔折射率: 115.9366 cm^3
• 极化性: 43.98241 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