(3R,4S)-4-({[6-(dimethylamino)pyridin-3-yl]methyl}(ethyl)amino)oxolan-3-ol

• ChemBase编号: 459607
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1cnc(N(C)C)cc1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C14H23N3O2/c1-4-17(12-9-19-10-13(12)18)8-11-5-6-14(15-7-11)16(2)3/h5-7,12-13,18H,4,8-10H2,1-3H3/t12-,13-/m0/s1
• InChIKey: BXIRTPVGTLVMMO-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-({[6-(dimethylamino)pyridin-3-yl]methyl}(ethyl)amino)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-({[6-(dimethylamino)pyridin-3-yl]methyl}(ethyl)amino)oxolan-3-ol
• 别名: (3R*,4S*)-4-[{[6-(dimethylamino)pyridin-3-yl]methyl}(ethyl)amino]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.743892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4756364
• LogD (pH = 7.4): 0.3013929
• Log P: 0.9672112
• 摩尔折射率: 76.6417 cm^3
• 极化性: 29.24913 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -0.9
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5