(1S,5R)-6-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 533229
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H27FN4O2/c1-14-3-2-4-18-23-19(20(22)26(14)18)21(27)25-12-15-5-6-17(25)13-24(11-15)16-7-9-28-10-8-16/h2-4,15-17H,5-13H2,1H3/t15-,17+/m0/s1
• InChIKey: QBSCLZUWUSWRGD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-fluoro-5-methyl-2-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0995934
• LogD (pH = 7.4): -0.46586734
• Log P: 1.0528114
• 摩尔折射率: 106.1038 cm^3
• 极化性: 39.721607 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.48
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2