1-[1'-(2,3-difluorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 647216
• 分子式: C20H22F2N4O3
• 平均质量: 404.4104864
• 单一同位素质量: 404.16599702
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1c(c(F)ccc1)F)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1F)F)nc[nH]2
• InChI: InChI=1S/C20H22F2N4O3/c1-29-11-16(27)26-8-5-15-18(24-12-23-15)20(26)6-9-25(10-7-20)19(28)13-3-2-4-14(21)17(13)22/h2-4,12H,5-11H2,1H3,(H,23,24)
• InChIKey: HFZVBDKXQDJVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2,3-difluorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(2,3-difluorobenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-(2,3-difluorobenzoyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17150801
• LogD (pH = 7.4): 0.27093777
• Log P: 0.28303134
• 摩尔折射率: 101.9208 cm^3
• 极化性: 37.93113 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.32
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3