2-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-8-fluoroquinolin-4-ol

• ChemBase编号: 330709
• 分子式: C16H19FN2O3
• 平均质量: 306.3320632
• 单一同位素质量: 306.1379707
• SMILES: N1(C[C@H]([C@@H](C1)CO)CO)Cc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H19FN2O3/c17-14-3-1-2-13-15(22)4-12(18-16(13)14)7-19-5-10(8-20)11(6-19)9-21/h1-4,10-11,20-21H,5-9H2,(H,18,22)/t10-,11-/m0/s1
• InChIKey: ATZNJANZXZCEGS-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-8-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-8-fluoroquinolin-4-ol
• 别名: 2-{[(3S*,4S*)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-8-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.975691
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1065388
• LogD (pH = 7.4): 0.20357555
• Log P: 0.33840507
• 摩尔折射率: 80.3411 cm^3
• 极化性: 32.13642 Å^3
• 极化表面积: 76.82 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: 0.26
• LOG S: -0.65
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4