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

• ChemBase编号: 504617
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1noc(c1)C(C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1noc(c1)C(C)C)nc[nH]2)C
• InChI: InChI=1S/C21H31N5O2/c1-14(2)12-26-8-5-16-19(23-13-22-16)21(26)6-9-25(10-7-21)20(27)17-11-18(15(3)4)28-24-17/h11,13-15H,5-10,12H2,1-4H3,(H,22,23)
• InChIKey: XUHJHIHZECFQJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-1'-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-isopropyl-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-isopropylisoxazol-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): -0.40392745
• LogD (pH = 7.4): 1.1620126
• Log P: 2.0266101
• 摩尔折射率: 109.7229 cm^3
• 极化性: 41.268906 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.04
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4