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

• ChemBase编号: 686858
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1cnc(cc1)OC)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(nc1)OC
• InChI: InChI=1S/C13H20N2O3/c1-3-15(11-8-18-9-12(11)16)7-10-4-5-13(17-2)14-6-10/h4-6,11-12,16H,3,7-9H2,1-2H3/t11-,12-/m0/s1
• InChIKey: WRNQCGCWUZBEMK-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5164126
• LogD (pH = 7.4): 0.19934484
• Log P: 0.70149606
• 摩尔折射率: 68.6763 cm^3
• 极化性: 26.958023 Å^3
• 极化表面积: 54.82 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: 0.82
• LOG S: -0.73
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5