2-methoxy-1-[1'-(9H-purin-6-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 742607
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1c3c([nH]cn3)ncn1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1ncnc3c1nc[nH]3)nc[nH]2
• InChI: InChI=1S/C18H22N8O2/c1-28-8-13(27)26-5-2-12-15(21-9-19-12)18(26)3-6-25(7-4-18)17-14-16(22-10-20-14)23-11-24-17/h9-11H,2-8H2,1H3,(H,19,21)(H,20,22,23,24)
• InChIKey: IMTWOKWCUXYGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(9H-purin-6-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1'-(9H-purin-6-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-(9H-purin-6-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 9.854263
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4373845
• LogD (pH = 7.4): -0.89902353
• Log P: -0.86765367
• 摩尔折射率: 102.8857 cm^3
• 极化性: 38.66032 Å^3
• 极化表面积: 115.92 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: 6
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.33
• 极化表面积: 115.92 Å^2
• 可自由旋转的化学键: 3