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

• ChemBase编号: 779905
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C)CC2)c(onc1)c1ccccc1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1cnoc1c1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H23N5O2/c1-25-10-7-17-19(23-14-22-17)21(25)8-11-26(12-9-21)20(27)16-13-24-28-18(16)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3,(H,22,23)
• InChIKey: IPJGOSMABYETFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7730644
• LogD (pH = 7.4): 0.5834768
• Log P: 0.87662655
• 摩尔折射率: 107.2191 cm^3
• 极化性: 41.234665 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.32
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 2