2-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-6-fluoroquinoline

• ChemBase编号: 644515
• 分子式: C22H28FN3
• 平均质量: 353.4762232
• 单一同位素质量: 353.22672613
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1nc2c(cc(cc2)F)cc1)CC1CCC1
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H28FN3/c23-19-6-9-22-18(10-19)5-7-20(24-22)14-25-11-17-4-8-21(15-25)26(13-17)12-16-2-1-3-16/h5-7,9-10,16-17,21H,1-4,8,11-15H2/t17-,21+/m0/s1
• InChIKey: YFOXLPTUDZEEMD-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-6-fluoroquinoline
• IUPAC传统名: 2-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-6-fluoroquinoline
• 别名: 2-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-6-fluoroquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.58432734
• LogD (pH = 7.4): 2.490536
• Log P: 3.9388227
• 摩尔折射率: 102.6307 cm^3
• 极化性: 41.421883 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.75
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4