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

• ChemBase编号: 314982
• 分子式: C15H23FN2O
• 平均质量: 266.3543232
• 单一同位素质量: 266.17944159
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1c(F)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccccc1F
• InChI: InChI=1S/C15H23FN2O/c1-17(2)7-13-9-18(10-14(13)11-19)8-12-5-3-4-6-15(12)16/h3-6,13-14,19H,7-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: OGFAZNRGMDJBST-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7148147
• LogD (pH = 7.4): -1.2562939
• Log P: 1.1115904
• 摩尔折射率: 76.6879 cm^3
• 极化性: 29.49104 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -0.93
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5