1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-fluoro-2-phenylethan-1-one

• ChemBase编号: 736033
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)C(c1ccccc1)F)CC2
• Canonical SMILES: O=C(C(c1ccccc1)F)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C20H23FN4O2/c1-14(26)25-10-7-16-18(23-13-22-16)20(25)8-11-24(12-9-20)19(27)17(21)15-5-3-2-4-6-15/h2-6,13,17H,7-12H2,1H3,(H,22,23)
• InChIKey: DGXGMZMUIDPMNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-fluoro-2-phenylethan-1-one
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-fluoro-2-phenylethanone
• 别名: 5-acetyl-1'-[fluoro(phenyl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12670894
• LogD (pH = 7.4): 0.31575325
• Log P: 0.3278477
• 摩尔折射率: 98.7321 cm^3
• 极化性: 37.671894 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.57
• LOG S: -3.24
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2