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

• ChemBase编号: 615851
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(onc1C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1c(C)noc1C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H27N5O3/c1-13-17(14(2)29-24-13)20(28)25-10-7-21(8-11-25)18-16(22-12-23-18)6-9-26(21)19(27)15-4-3-5-15/h12,15H,3-11H2,1-2H3,(H,22,23)
• InChIKey: GFFTVFZSOBHWPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(dimethyl-1,2-oxazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(dimethyl-1,2-oxazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-[(3,5-dimethylisoxazol-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: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3629726
• LogD (pH = 7.4): 0.07949639
• Log P: 0.091590784
• 摩尔折射率: 108.218 cm^3
• 极化性: 40.273518 Å^3
• 极化表面积: 95.33 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: -0.13
• LOG S: -3.29
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 2