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

• ChemBase编号: 835950
• 分子式: C15H22ClFN2O
• 平均质量: 300.7993832
• 单一同位素质量: 300.14046923
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C15H22ClFN2O/c1-18(2)6-12-8-19(9-13(12)10-20)7-11-3-4-14(17)5-15(11)16/h3-5,12-13,20H,6-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: AFBKUPAWLAMSKL-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(2-chloro-4-fluorobenzyl)-4-[(dimethylamino)methyl]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): -2.5505261
• LogD (pH = 7.4): -0.52455634
• Log P: 1.7156351
• 摩尔折射率: 81.4927 cm^3
• 极化性: 31.383 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: 1.09
• LOG S: -1.32
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5