2-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-6-fluoroquinolin-4-ol

• ChemBase编号: 336522
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: N1([C@H]2C[C@H](N(C2)Cc2ccccc2)C1)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1C[C@@H]2C[C@H]1CN2Cc1ccccc1
• InChI: InChI=1S/C22H22FN3O/c23-16-6-7-21-20(8-16)22(27)9-17(24-21)12-26-14-18-10-19(26)13-25(18)11-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2,(H,24,27)/t18-,19-/m0/s1
• InChIKey: XPQYJMDMZKZOBZ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-6-fluoroquinolin-4-ol
• 别名: 2-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]hept-2-yl]methyl}-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.1222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9073496
• LogD (pH = 7.4): 2.657791
• Log P: 3.5724673
• 摩尔折射率: 103.0966 cm^3
• 极化性: 41.284027 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.07
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4