4'-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 696654
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C21H23N5O/c1-15-6-7-19-23-16(13-25(19)12-15)14-26-18-5-3-2-4-17(18)24-21(20(26)27)8-10-22-11-9-21/h2-7,12-13,22,24H,8-11,14H2,1H3
• InChIKey: DIAFPZGGECDNEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.876436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7045896
• LogD (pH = 7.4): -1.11062
• Log P: 1.2267047
• 摩尔折射率: 106.8778 cm^3
• 极化性: 39.934937 Å^3
• 极化表面积: 61.67 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: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.87
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 2