(1R,2S,8aR)-1,2-dihydroxy-octahydroindolizin-3-one

• ChemBase编号: 176087
• 分子式: C8H13NO3
• 平均质量: 171.19372
• 单一同位素质量: 171.08954328
• SMILES: C1CCCN2[C@H]1[C@H]([C@@H](C2=O)O)O
• Canonical SMILES: O[C@@H]1C(=O)N2[C@@H]([C@H]1O)CCCC2
• InChI: InChI=1S/C8H13NO3/c10-6-5-3-1-2-4-9(5)8(12)7(6)11/h5-7,10-11H,1-4H2/t5-,6-,7+/m1/s1
• InChIKey: LKCBJKFYFVBJCS-QYNIQEEDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,8aR)-1,2-dihydroxy-octahydroindolizin-3-one
• IUPAC传统名: (1R,2S,8aR)-1,2-dihydroxy-hexahydro-1H-indolizin-3-one
• 别名: [1R-(1α,2β,8aα)]-Hexahydro-1,2-dihydroxy-3(2H)-indolizinone; 3-Oxo-(-)-lentiginosine; (1R,2S,8aR)-Hexahydro-1,2-dihydroxy-3(2H)-indolizinone

登记号

• CAS号: 160169-49-3
• PubChem SID: 164231997
• PubChem CID: 11286722

理论计算性质

• Acid pKa: 12.127971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0799547
• LogD (pH = 7.4): -1.0799627
• Log P: -1.0799546
• 摩尔折射率: 41.5125 cm^3
• 极化性: 16.539392 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Tetrahydrofuran
• 外观: White Solid

详细说明

Toronto Research Chemicals - O870005

Intermediate for the synthesis of Lentiginosine.