5-ethyl-1'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 744159
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1nc(oc1)c1ccccc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1coc(n1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C22H27N5O/c1-2-27-11-8-19-20(24-16-23-19)22(27)9-12-26(13-10-22)14-18-15-28-21(25-18)17-6-4-3-5-7-17/h3-7,15-16H,2,8-14H2,1H3,(H,23,24)
• InChIKey: WRUDIHQAVFWCBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9637144
• LogD (pH = 7.4): 1.2570701
• Log P: 1.9932005
• 摩尔折射率: 120.4717 cm^3
• 极化性: 42.926777 Å^3
• 极化表面积: 61.19 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: 2.14
• LOG S: -2.76
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4