2-{[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-6-fluoroquinolin-4-ol

• ChemBase编号: 591640
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: N1(C[C@@H]([C@H](C1)N)CCO)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H20FN3O2/c17-11-1-2-15-13(5-11)16(22)6-12(19-15)8-20-7-10(3-4-21)14(18)9-20/h1-2,5-6,10,14,21H,3-4,7-9,18H2,(H,19,22)/t10-,14-/m0/s1
• InChIKey: IUDSJWUFAUCFDA-HZMBPMFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-6-fluoroquinolin-4-ol
• 别名: 2-{[(3R*,4S*)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.050729
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4559877
• LogD (pH = 7.4): -1.2446879
• Log P: 0.25126183
• 摩尔折射率: 81.6596 cm^3
• 极化性: 33.02542 Å^3
• 极化表面积: 82.61 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: 5
• 质子供体: 3
• Log P: 0.69
• LOG S: -1.01
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4