(1S,5R)-6-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 552728
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C19H24FN3O/c1-12-5-6-22-14(7-12)21-15(16(22)20)17(24)23-11-19(4)9-13(23)8-18(2,3)10-19/h5-7,13H,8-11H2,1-4H3/t13-,19-/m1/s1
• InChIKey: GTUZQTRCWJVSAX-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: 3-fluoro-7-methyl-2-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1994112
• LogD (pH = 7.4): 3.1994874
• Log P: 3.1994886
• 摩尔折射率: 92.2233 cm^3
• 极化性: 34.52214 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.38
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 1