1'-(3-fluorobenzoyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 561322
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)c1cc(F)ccc1)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1)F)nc[nH]2)C
• InChI: InChI=1S/C22H27FN4O/c1-16(2)6-10-27-11-7-19-20(25-15-24-19)22(27)8-12-26(13-9-22)21(28)17-4-3-5-18(23)14-17/h3-6,14-15H,7-13H2,1-2H3,(H,24,25)
• InChIKey: DXVXCQBMBJNVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-fluorobenzoyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(3-fluorobenzoyl)-5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(3-fluorobenzoyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.713021
• LogD (pH = 7.4): 2.110292
• Log P: 2.4488027
• 摩尔折射率: 110.098 cm^3
• 极化性: 41.068783 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: 2.5
• LOG S: -4.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3