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

• ChemBase编号: 619403
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H24N4O/c27-21-22(25-20-8-4-3-7-19(20)24-21)10-13-26(14-11-22)12-9-16-15-23-18-6-2-1-5-17(16)18/h1-8,15,23,25H,9-14H2,(H,24,27)
• InChIKey: SMSGRZHDKIQNKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973776
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.48288834
• LogD (pH = 7.4): 1.0762019
• Log P: 2.7519128
• 摩尔折射率: 110.5007 cm^3
• 极化性: 42.220882 Å^3
• 极化表面积: 60.16 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: 3
• Log P: 3.18
• LOG S: -4.54
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3