9-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-azaspiro[5.5]undecane

• ChemBase编号: 316846
• 分子式: C22H28F2N4
• 平均质量: 386.4813264
• 单一同位素质量: 386.22820336
• SMILES: c1(nc2c([nH]1)CCN(C2)C1CCC2(CC1)CCNCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C22H28F2N4/c23-15-1-2-17(18(24)13-15)21-26-19-5-12-28(14-20(19)27-21)16-3-6-22(7-4-16)8-10-25-11-9-22/h1-2,13,16,25H,3-12,14H2,(H,26,27)
• InChIKey: LXRVNLOOEOXRHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-azaspiro[5.5]undecane
• IUPAC传统名: 9-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-azaspiro[5.5]undecane
• 别名: 9-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-3-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 11.808976
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2373912
• LogD (pH = 7.4): -0.032912504
• Log P: 3.0249584
• 摩尔折射率: 117.1333 cm^3
• 极化性: 41.442326 Å^3
• 极化表面积: 43.95 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: 2
• Log P: 3.3
• LOG S: -3.83
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 2