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

• ChemBase编号: 835166
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(no1)C1CC1)CC2
• Canonical SMILES: O=C(c1onc(c1)C1CC1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H25N5O3/c27-19(14-3-4-14)26-8-5-15-18(23-12-22-15)21(26)6-9-25(10-7-21)20(28)17-11-16(24-29-17)13-1-2-13/h11-14H,1-10H2,(H,22,23)
• InChIKey: CUVUCVWLKQBGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(3-cyclopropylisoxazol-5-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): -0.3072959
• LogD (pH = 7.4): 0.13516387
• Log P: 0.14725815
• 摩尔折射率: 105.744 cm^3
• 极化性: 39.635796 Å^3
• 极化表面积: 95.33 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: -0.77
• LOG S: -2.73
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 3