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

• ChemBase编号: 571789
• 分子式: C19H27F3N4O
• 平均质量: 384.4390896
• 单一同位素质量: 384.21369616
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC(C(F)(F)F)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)CC(C(F)(F)F)C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C19H27F3N4O/c1-13(19(20,21)22)11-25-9-6-18(7-10-25)16-15(23-12-24-16)5-8-26(18)17(27)14-3-2-4-14/h12-14H,2-11H2,1H3,(H,23,24)
• InChIKey: YNWXRQQDGAPGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(3,3,3-trifluoro-2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(3,3,3-trifluoro-2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(3,3,3-trifluoro-2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1304721
• LogD (pH = 7.4): 0.88835984
• Log P: 1.5935464
• 摩尔折射率: 96.6182 cm^3
• 极化性: 36.417374 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.75
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4