(3R,4S)-4-[ethyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amino]oxolan-3-ol

• ChemBase编号: 842122
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(ncc(CN([C@@H]2[C@@H](O)COC2)CC)cn1)c1cc(ccc1)C
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C18H23N3O2/c1-3-21(16-11-23-12-17(16)22)10-14-8-19-18(20-9-14)15-6-4-5-13(2)7-15/h4-9,16-17,22H,3,10-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: XLWNVAVWAKWIJX-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[ethyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amino]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[ethyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amino]oxolan-3-ol
• 别名: (3R*,4S*)-4-(ethyl{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.74388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44597712
• LogD (pH = 7.4): 2.0293188
• Log P: 2.3165185
• 摩尔折射率: 101.1731 cm^3
• 极化性: 35.57821 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.42
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5