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

• ChemBase编号: 859996
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1c(OC)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccccc1OC
• InChI: InChI=1S/C16H26N2O2/c1-17(2)8-14-10-18(11-15(14)12-19)9-13-6-4-5-7-16(13)20-3/h4-7,14-15,19H,8-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: KHNWJXZVBYPHFS-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(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): -4.3036184
• LogD (pH = 7.4): -1.7051028
• Log P: 0.8112172
• 摩尔折射率: 82.9347 cm^3
• 极化性: 32.366016 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -0.91
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6