(3R,4R)-4-ethyl-1-{furo[3,2-c]pyridin-4-yl}piperidine-3,4-diol

• ChemBase编号: 535102
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: c1(N2C[C@H]([C@@](CC2)(O)CC)O)c2c(occ2)ccn1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nccc2c1cco2
• InChI: InChI=1S/C14H18N2O3/c1-2-14(18)5-7-16(9-12(14)17)13-10-4-8-19-11(10)3-6-15-13/h3-4,6,8,12,17-18H,2,5,7,9H2,1H3/t12-,14-/m1/s1
• InChIKey: BGSCYMMECJHZOL-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-{furo[3,2-c]pyridin-4-yl}piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-{furo[3,2-c]pyridin-4-yl}piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-furo[3,2-c]pyridin-4-ylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.383306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81382835
• LogD (pH = 7.4): 1.044077
• Log P: 1.0480622
• 摩尔折射率: 71.4679 cm^3
• 极化性: 28.352142 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.11
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 2