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

• ChemBase编号: 514273
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc3c([nH]cc3)cc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H22N4O/c26-20-21(24-19-4-2-1-3-18(19)23-20)8-11-25(12-9-21)14-15-5-6-17-16(13-15)7-10-22-17/h1-7,10,13,22,24H,8-9,11-12,14H2,(H,23,26)
• InChIKey: URBAMOFDRVJYDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973611
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5427128
• LogD (pH = 7.4): 1.1704743
• Log P: 2.4632518
• 摩尔折射率: 105.7457 cm^3
• 极化性: 40.451675 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: 2.66
• LOG S: -4.0
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 2