1'-(5-methyl-1,2-oxazole-3-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 334105
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1noc(c1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1noc(c1)C)nc[nH]2)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)11-24-7-4-15-17(21-12-20-15)19(24)5-8-23(9-6-19)18(25)16-10-14(3)26-22-16/h10,12-13H,4-9,11H2,1-3H3,(H,20,21)
• InChIKey: WRPAJYLFCWBDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-methyl-1,2-oxazole-3-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-methyl-1,2-oxazole-3-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-[(5-methylisoxazol-3-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.292413
• LogD (pH = 7.4): 0.27358422
• Log P: 1.1391149
• 摩尔折射率: 100.7273 cm^3
• 极化性: 37.59704 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.4
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3