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

• ChemBase编号: 752146
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1onc(c1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1onc(c1)C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H27N5O2/c1-14-11-16(27-23-14)12-24-9-6-20(7-10-24)18-17(21-13-22-18)5-8-25(20)19(26)15-3-2-4-15/h11,13,15H,2-10,12H2,1H3,(H,21,22)
• InChIKey: KCFOQVWGRKJLIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8649819
• LogD (pH = 7.4): 0.029359905
• Log P: 0.45543492
• 摩尔折射率: 102.6167 cm^3
• 极化性: 38.98456 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.42
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3