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

• ChemBase编号: 414970
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1nocc1)CC2
• Canonical SMILES: O=C(c1ccon1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C19H23N5O3/c25-17(13-2-1-3-13)24-8-4-14-16(21-12-20-14)19(24)6-9-23(10-7-19)18(26)15-5-11-27-22-15/h5,11-13H,1-4,6-10H2,(H,20,21)
• InChIKey: ZWRIXSLXVSAZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(1,2-oxazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(1,2-oxazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(isoxazol-3-ylcarbonyl)-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): -0.30804446
• LogD (pH = 7.4): 0.13441534
• Log P: 0.14650962
• 摩尔折射率: 98.1048 cm^3
• 极化性: 36.767254 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: -1.05
• LOG S: -2.3
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 2