2-({[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]amino}methyl)-6-fluoroquinolin-4-ol

• ChemBase编号: 475955
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c12c(nc(cc1O)CN[C@@H]1[C@H](CN(C1)C)OCC)ccc(c2)F
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NCc1cc(O)c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C17H22FN3O2/c1-3-23-17-10-21(2)9-15(17)19-8-12-7-16(22)13-6-11(18)4-5-14(13)20-12/h4-7,15,17,19H,3,8-10H2,1-2H3,(H,20,22)/t15-,17-/m0/s1
• InChIKey: RAFNCIUJJVZUFS-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.045039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6516197
• LogD (pH = 7.4): 1.2003338
• Log P: 1.886344
• 摩尔折射率: 86.085 cm^3
• 极化性: 34.938576 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.41
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 5