1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 851699
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: c1(nc(on1)CCC(=O)N1C[C@H]([C@@](CC1)(O)CC)O)c1occc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H21N3O5/c1-2-16(22)7-8-19(10-12(16)20)14(21)6-5-13-17-15(18-24-13)11-4-3-9-23-11/h3-4,9,12,20,22H,2,5-8,10H2,1H3/t12-,16-/m1/s1
• InChIKey: BRSDRVXFMYUIHC-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: (3R*,4R*)-4-ethyl-1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17228267
• LogD (pH = 7.4): 0.17228232
• Log P: 0.17228279
• 摩尔折射率: 95.4093 cm^3
• 极化性: 32.842472 Å^3
• 极化表面积: 112.83 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: 7
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.27
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 5