4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 779462
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C1C3(OC(=O)C1)CCCCC3)C2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-19-13-16(22(28-19)10-5-2-6-11-22)21(27)25-12-9-17-18(14-25)24-20(23-17)15-7-3-1-4-8-15/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,23,24)
• InChIKey: WFCXDMRONPPVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-oxaspiro[4.5]decan-2-one
• IUPAC传统名: 4-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-oxaspiro[4.5]decan-2-one
• 别名: 4-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]-1-oxaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 11.740058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0993683
• LogD (pH = 7.4): 2.331061
• Log P: 2.3350854
• 摩尔折射率: 114.3577 cm^3
• 极化性: 41.130726 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.85
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 2