1-(2-amino-9H-purin-6-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 692261
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Nc1nc(N2CCC3(CC2)Nc2ccccc2NC3=O)c2c(n1)[nH]cn2
• InChI: InChI=1S/C17H18N8O/c18-16-22-13-12(19-9-20-13)14(23-16)25-7-5-17(6-8-25)15(26)21-10-3-1-2-4-11(10)24-17/h1-4,9,24H,5-8H2,(H,21,26)(H3,18,19,20,22,23)
• InChIKey: SQCRRKPYFJEYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-9H-purin-6-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-amino-9H-purin-6-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2-amino-9H-purin-6-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 9.705601
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.7053343
• LogD (pH = 7.4): 0.7037276
• Log P: 0.7056643
• 摩尔折射率: 101.0324 cm^3
• 极化性: 36.02136 Å^3
• 极化表面积: 124.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.56
• LOG S: -3.09
• 极化表面积: 124.85 Å^2
• 可自由旋转的化学键: 1