1'-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 523688
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1nc3n(c1F)c(C)ccc3)nc[nH]2
• InChI: InChI=1S/C20H23FN6O/c1-13-4-3-5-15-24-16(18(21)27(13)15)19(28)26-10-7-20(8-11-26)17-14(22-12-23-17)6-9-25(20)2/h3-5,12H,6-11H2,1-2H3,(H,22,23)
• InChIKey: BRBDVDJYAZBMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2905453
• LogD (pH = 7.4): 0.06050924
• Log P: 0.34803602
• 摩尔折射率: 105.5904 cm^3
• 极化性: 38.725933 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.41
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 1