5-cyclobutanecarbonyl-1'-[(2-fluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 842202
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1c(F)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccccc1F)nc[nH]2)C1CCC1
• InChI: InChI=1S/C22H27FN4O/c23-18-7-2-1-4-17(18)14-26-12-9-22(10-13-26)20-19(24-15-25-20)8-11-27(22)21(28)16-5-3-6-16/h1-2,4,7,15-16H,3,5-6,8-14H2,(H,24,25)
• InChIKey: DRBRVUSSSVDISI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20756954
• LogD (pH = 7.4): 1.7059067
• Log P: 2.1822202
• 摩尔折射率: 106.9221 cm^3
• 极化性: 40.876434 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.69
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3