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

• ChemBase编号: 657396
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1oc(cc1)OC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(o1)OC)nc[nH]2
• InChI: InChI=1S/C19H24N4O5/c1-26-11-15(24)23-8-5-13-17(21-12-20-13)19(23)6-9-22(10-7-19)18(25)14-3-4-16(27-2)28-14/h3-4,12H,5-11H2,1-2H3,(H,20,21)
• InChIKey: BJLLBXPQILLZHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(5-methoxyfuran-2-carbonyl)-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'-(5-methoxyfuran-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-(5-methoxy-2-furoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4650455
• LogD (pH = 7.4): -1.0225997
• Log P: -1.0105062
• 摩尔折射率: 99.5954 cm^3
• 极化性: 37.94797 Å^3
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.65
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 4