5-cyclobutanecarbonyl-1'-(3-fluoropyridin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 601428
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(c1c(F)cncc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1ccncc1F)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H24FN5O/c21-15-12-22-8-4-17(15)25-10-6-20(7-11-25)18-16(23-13-24-18)5-9-26(20)19(27)14-2-1-3-14/h4,8,12-14H,1-3,5-7,9-11H2,(H,23,24)
• InChIKey: IKCSGXGQILFKBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0023707843
• LogD (pH = 7.4): 1.0843065
• Log P: 1.1311948
• 摩尔折射率: 100.6511 cm^3
• 极化性: 37.78758 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2