2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-8-fluoroquinoline

• ChemBase编号: 558354
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1nc2c(F)cccc2cc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(n1)c(F)ccc2)C1CCC1
• InChI: InChI=1S/C22H26FN3O/c23-20-6-2-3-16-8-9-18(24-21(16)20)13-25-11-15-7-10-19(25)14-26(12-15)22(27)17-4-1-5-17/h2-3,6,8-9,15,17,19H,1,4-5,7,10-14H2/t15-,19-/m1/s1
• InChIKey: METUTPZXGQTIPD-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-8-fluoroquinoline
• IUPAC传统名: 2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-8-fluoroquinoline
• 别名: 2-{[(1R*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-8-fluoroquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.755237
• LogD (pH = 7.4): 3.0466094
• Log P: 3.164936
• 摩尔折射率: 102.3591 cm^3
• 极化性: 41.083176 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3