[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 689898
• 分子式: C17H27FN2O2
• 平均质量: 310.4068832
• 单一同位素质量: 310.20565633
• SMILES: N1(Cc2c(ccc(c2)F)OC)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cc(F)ccc1OC)C
• InChI: InChI=1S/C17H27FN2O2/c1-4-19(2)8-14-10-20(11-15(14)12-21)9-13-7-16(18)5-6-17(13)22-3/h5-7,14-15,21H,4,8-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: WMIHVEWSTYVNEW-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(5-fluoro-2-methoxybenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2359726
• LogD (pH = 7.4): -1.2136062
• Log P: 1.3107271
• 摩尔折射率: 87.8997 cm^3
• 极化性: 33.855007 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.69
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7