(3R,4S)-4-[methyl({[3-(2-methylphenyl)phenyl]methyl})amino]oxolan-3-ol

• ChemBase编号: 359681
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1cc(c2c(C)cccc2)ccc1)C
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C19H23NO2/c1-14-6-3-4-9-17(14)16-8-5-7-15(10-16)11-20(2)18-12-22-13-19(18)21/h3-10,18-19,21H,11-13H2,1-2H3/t18-,19-/m0/s1
• InChIKey: WKJZJIULOCGMLJ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[methyl({[3-(2-methylphenyl)phenyl]methyl})amino]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[methyl({[3-(2-methylphenyl)phenyl]methyl})amino]oxolan-3-ol
• 别名: (3R*,4S*)-4-{methyl[(2'-methylbiphenyl-3-yl)methyl]amino}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58950514
• LogD (pH = 7.4): 2.362357
• Log P: 3.286221
• 摩尔折射率: 89.4853 cm^3
• 极化性: 36.259846 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.27
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4