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

• ChemBase编号: 475145
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1nocc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1nocc1)nc[nH]2
• InChI: InChI=1S/C18H25N5O2/c1-2-3-8-23-9-4-14-16(20-13-19-14)18(23)6-10-22(11-7-18)17(24)15-5-12-25-21-15/h5,12-13H,2-4,6-11H2,1H3,(H,19,20)
• InChIKey: AJLAAEMLWPMKOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.289727
• LogD (pH = 7.4): 0.26568884
• Log P: 1.0191494
• 摩尔折射率: 95.707 cm^3
• 极化性: 35.837307 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: 0.06
• LOG S: -3.06
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4