1-[(1S,5R)-6-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 745923
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C18H21FN4O2/c1-11-5-6-22-15(7-11)20-16(17(22)19)18(25)23-9-13-3-4-14(23)10-21(8-13)12(2)24/h5-7,13-14H,3-4,8-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: GDRSLDMHXCJDBC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 2-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-3-fluoro-7-methylimidazo[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): 0.6323022
• LogD (pH = 7.4): 0.63237876
• Log P: 0.6323797
• 摩尔折射率: 91.791 cm^3
• 极化性: 33.958683 Å^3
• 极化表面积: 57.92 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: 3
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.07
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 1