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

• ChemBase编号: 793010
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C1(C(=O)N2Cc3c([nH]cn3)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H21N3O3/c20-14-8-11(16(22-14)5-2-1-3-6-16)15(21)19-7-4-12-13(9-19)18-10-17-12/h10-11H,1-9H2,(H,17,18)
• InChIKey: JWCHENNKODOIDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2209905
• LogD (pH = 7.4): 0.29364383
• Log P: 0.3103152
• 摩尔折射率: 79.2561 cm^3
• 极化性: 30.915106 Å^3
• 极化表面积: 75.29 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: 1
• Log P: 0.17
• LOG S: -2.87
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 1