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

• ChemBase编号: 444352
• 分子式: C22H26FN5
• 平均质量: 379.4737432
• 单一同位素质量: 379.21722408
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1nc2c(cc(cc2)F)cc1
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C22H26FN5/c1-15-22(25-14-24-15)13-27-9-16-2-6-20(12-27)28(10-16)11-19-5-3-17-8-18(23)4-7-21(17)26-19/h3-5,7-8,14,16,20H,2,6,9-13H2,1H3,(H,24,25)/t16-,20+/m0/s1
• InChIKey: MLSKDSSAXMBIEU-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• IUPAC传统名: 6-fluoro-2-{[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• 别名: 6-fluoro-2-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-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: 1
• LogD (pH = 5.5): -0.8139526
• LogD (pH = 7.4): 1.6560135
• Log P: 2.371051
• 摩尔折射率: 108.1241 cm^3
• 极化性: 42.936092 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.055654

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.32
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4