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

• ChemBase编号: 783168
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(cc(no1)C1CC1)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC(C)C)CC1
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1onc(c1)C1CC1)nc[nH]2)C
• InChI: InChI=1S/C21H29N5O2/c1-14(2)12-26-8-5-16-19(23-13-22-16)21(26)6-9-25(10-7-21)20(27)18-11-17(24-28-18)15-3-4-15/h11,13-15H,3-10,12H2,1-2H3,(H,22,23)
• InChIKey: OMDCXQMPHDKAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(3-cyclopropylisoxazol-5-yl)carbonyl]-5-isobutyl-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): -1.0225048
• LogD (pH = 7.4): 0.54195887
• Log P: 1.3848708
• 摩尔折射率: 107.8178 cm^3
• 极化性: 40.54499 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: 0.73
• LOG S: -2.61
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4