8-fluoro-2-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline

• ChemBase编号: 507769
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1nc2c(F)cccc2cc1
• Canonical SMILES: Fc1cccc2c1nc(cc2)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C22H28FN3O/c23-21-3-1-2-17-5-6-18(24-22(17)21)14-25-12-16-4-7-20(25)15-26(13-16)19-8-10-27-11-9-19/h1-3,5-6,16,19-20H,4,7-15H2/t16-,20-/m1/s1
• InChIKey: GSJXRUJUQPXUIL-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• IUPAC传统名: 8-fluoro-2-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• 别名: 8-fluoro-2-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45418763
• LogD (pH = 7.4): 1.3819488
• Log P: 2.6748629
• 摩尔折射率: 104.5632 cm^3
• 极化性: 42.100018 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.22
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3