(3R,4R)-4-ethyl-1-(5-methoxyfuran-2-carbonyl)piperidine-3,4-diol

• ChemBase编号: 728408
• 分子式: C13H19NO5
• 平均质量: 269.29366
• 单一同位素质量: 269.12632271
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C13H19NO5/c1-3-13(17)6-7-14(8-10(13)15)12(16)9-4-5-11(18-2)19-9/h4-5,10,15,17H,3,6-8H2,1-2H3/t10-,13-/m1/s1
• InChIKey: XDPFSSODOQRQIN-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(5-methoxyfuran-2-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(5-methoxyfuran-2-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(5-methoxy-2-furoyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3060314
• LogD (pH = 7.4): -0.30603185
• Log P: -0.3060314
• 摩尔折射率: 67.0208 cm^3
• 极化性: 26.073935 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.05
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3