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

• ChemBase编号: 441404
• 分子式: C12H16Cl2N2O2
• 平均质量: 291.17364
• 单一同位素质量: 290.05888312
• SMILES: c1(CN([C@@H]2[C@@H](O)COC2)CC)c(Cl)cncc1Cl
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C12H16Cl2N2O2/c1-2-16(11-6-18-7-12(11)17)5-8-9(13)3-15-4-10(8)14/h3-4,11-12,17H,2,5-7H2,1H3/t11-,12-/m0/s1
• InChIKey: OVIXXVVNBIOYNC-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93777436
• LogD (pH = 7.4): 1.4597137
• Log P: 1.4727992
• 摩尔折射率: 71.5092 cm^3
• 极化性: 28.278856 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -1.96
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4