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

• ChemBase编号: 702264
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cocc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cocc1)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H22N4O3/c24-17(14-4-10-26-11-14)22-8-5-19(6-9-22)16-15(20-12-21-16)3-7-23(19)18(25)13-1-2-13/h4,10-13H,1-3,5-9H2,(H,20,21)
• InChIKey: RECGCZBZLQWDRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(furan-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(furan-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(3-furoyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36276278
• LogD (pH = 7.4): 0.079696484
• Log P: 0.09179075
• 摩尔折射率: 94.9472 cm^3
• 极化性: 35.77389 Å^3
• 极化表面积: 82.44 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.37
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2