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

• ChemBase编号: 599085
• 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(CC2)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C22H27FN4O/c23-18-6-1-3-16(13-18)14-26-11-8-22(9-12-26)20-19(24-15-25-20)7-10-27(22)21(28)17-4-2-5-17/h1,3,6,13,15,17H,2,4-5,7-12,14H2,(H,24,25)
• InChIKey: DUCIVCFTBKMAAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35415578
• LogD (pH = 7.4): 1.5971981
• Log P: 2.1822202
• 摩尔折射率: 106.9221 cm^3
• 极化性: 40.876564 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