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

• ChemBase编号: 635261
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H27NO3/c1-17(2,20)9-8-13-4-6-14(7-5-13)10-18(3)15-11-21-12-16(15)19/h4-7,15-16,19-20H,8-12H2,1-3H3/t15-,16-/m0/s1
• InChIKey: WTZWPCYUSDMWEB-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)oxolan-3-ol
• 别名: (3R*,4S*)-4-[[4-(3-hydroxy-3-methylbutyl)benzyl](methyl)amino]tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.734532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8470876
• LogD (pH = 7.4): 0.9270425
• Log P: 1.788606
• 摩尔折射率: 84.5368 cm^3
• 极化性: 33.231575 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 1.54
• LOG S: -1.65
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6