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

• ChemBase编号: 627831
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(nc2c(nc1C)cccc2)CN([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C16H21N3O2/c1-3-19(15-9-21-10-16(15)20)8-14-11(2)17-12-6-4-5-7-13(12)18-14/h4-7,15-16,20H,3,8-10H2,1-2H3/t15-,16-/m0/s1
• InChIKey: LEJPDIREFZVFIW-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44083777
• LogD (pH = 7.4): 0.88906294
• Log P: 1.0210568
• 摩尔折射率: 79.5182 cm^3
• 极化性: 32.820675 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.36
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4