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

• ChemBase编号: 432880
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1nocc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1nocc1)nc[nH]2)C1CC1
• InChI: InChI=1S/C18H21N5O3/c24-16(12-1-2-12)23-7-3-13-15(20-11-19-13)18(23)5-8-22(9-6-18)17(25)14-4-10-26-21-14/h4,10-12H,1-3,5-9H2,(H,19,20)
• InChIKey: OWIBZWDZHBHMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(1,2-oxazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(1,2-oxazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-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): -0.75261253
• LogD (pH = 7.4): -0.3101533
• Log P: -0.29805905
• 摩尔折射率: 93.5038 cm^3
• 极化性: 34.938942 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: -1.62
• LOG S: -1.71
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 2