[(3R,4R)-4-[(dimethylamino)methyl]-1-[(8-fluoroquinolin-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 715131
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1nc2c(F)cccc2cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H24FN3O/c1-21(2)8-14-9-22(10-15(14)12-23)11-16-7-6-13-4-3-5-17(19)18(13)20-16/h3-7,14-15,23H,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: GKEWNHMIVINGMJ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(8-fluoroquinolin-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(8-fluoroquinolin-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(8-fluoroquinolin-2-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8946993
• LogD (pH = 7.4): -0.88705426
• Log P: 1.350717
• 摩尔折射率: 90.087 cm^3
• 极化性: 36.116238 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.23
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5