1-{1'-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase编号: 481926
• 分子式: C19H26FN7O2
• 平均质量: 403.4538432
• 单一同位素质量: 403.21320133
• SMILES: n1c(N2CCC3(c4c([nH]cn4)CCN3C(=O)COC)CC2)ncc(c1N(C)C)F
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1ncc(c(n1)N(C)C)F)nc[nH]2
• InChI: InChI=1S/C19H26FN7O2/c1-25(2)17-13(20)10-21-18(24-17)26-8-5-19(6-9-26)16-14(22-12-23-16)4-7-27(19)15(28)11-29-3/h10,12H,4-9,11H2,1-3H3,(H,22,23)
• InChIKey: ZCNCEMHSDNPUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-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'-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 5-fluoro-2-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.18300085
• LogD (pH = 7.4): 0.3940219
• Log P: 0.40815789
• 摩尔折射率: 108.6136 cm^3
• 极化性: 39.543102 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.18
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4