3-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-6-fluoroquinolin-4-ol

• ChemBase编号: 465868
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: N1(C(=O)c2c(c3c(nc2)ccc(c3)F)O)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1cnc2c(c1O)cc(cc2)F
• InChI: InChI=1S/C19H18FN3O3/c1-10-2-5-17(26-10)14-8-23(9-15(14)21)19(25)13-7-22-16-4-3-11(20)6-12(16)18(13)24/h2-7,14-15H,8-9,21H2,1H3,(H,22,24)/t14-,15-/m0/s1
• InChIKey: ZWYQRINZEOPZKT-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-6-fluoroquinolin-4-ol
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-6-fluoroquinolin-4-ol
• 别名: 3-{[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]carbonyl}-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.106056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7313385
• LogD (pH = 7.4): 0.7893866
• Log P: 1.6012696
• 摩尔折射率: 93.41 cm^3
• 极化性: 36.442425 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.19
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 2