[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 455433
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C20H28N2O/c1-3-21(2)12-19-13-22(14-20(19)15-23)11-16-8-9-17-6-4-5-7-18(17)10-16/h4-10,19-20,23H,3,11-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: VSNBBHKUVRGNQX-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3169053
• LogD (pH = 7.4): -0.8031455
• Log P: 2.3151731
• 摩尔折射率: 97.6703 cm^3
• 极化性: 39.29841 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.72
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6