(1R,5R)-3-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 474227
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nc2n(c1F)cc(cc2)C)C
• InChI: InChI=1S/C21H27FN4O/c1-14(2)8-9-24-11-16-5-6-17(24)13-25(12-16)21(27)19-20(22)26-10-15(3)4-7-18(26)23-19/h4,7-8,10,16-17H,5-6,9,11-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: RBYXKVLSLIWDLO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-fluoro-6-methyl-2-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2281917
• LogD (pH = 7.4): 1.9989659
• Log P: 2.7667315
• 摩尔折射率: 106.638 cm^3
• 极化性: 39.478333 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.33
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3