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

• ChemBase编号: 465705
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1c(CN2CCC3(CC2)Nc2ccccc2NC3=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H24N4O/c1-15-16-6-2-3-7-17(16)23-20(15)14-26-12-10-22(11-13-26)21(27)24-18-8-4-5-9-19(18)25-22/h2-9,23,25H,10-14H2,1H3,(H,24,27)
• InChIKey: FQYWTWJSVVQMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1H-indol-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(3-methyl-1H-indol-2-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(3-methyl-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: 12.973691
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.05052398
• LogD (pH = 7.4): 1.8073791
• Log P: 2.8966742
• 摩尔折射率: 110.6644 cm^3
• 极化性: 42.21902 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: 3.12
• LOG S: -4.49
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 2