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

• ChemBase编号: 860760
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1ncoc1C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ncoc1C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H25N5O3/c1-13-16(23-12-28-13)19(27)24-9-6-20(7-10-24)17-15(21-11-22-17)5-8-25(20)18(26)14-3-2-4-14/h11-12,14H,2-10H2,1H3,(H,21,22)
• InChIKey: HHQKMGBMZHABLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.83

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53113717
• LogD (pH = 7.4): -0.088677354
• Log P: -0.07658307
• 摩尔折射率: 102.5219 cm^3
• 极化性: 38.519962 Å^3
• 极化表面积: 95.33 Å^2