1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

• ChemBase编号: 451856
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(C(=O)C(=O)N2C[C@@H]([C@H](CC2)O)O)c(cc2n1cccc2)c1ccccc1
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)C(=O)c1c(cc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C21H20N2O4/c24-17-9-11-22(13-18(17)25)21(27)20(26)19-16(14-6-2-1-3-7-14)12-15-8-4-5-10-23(15)19/h1-8,10,12,17-18,24-25H,9,11,13H2/t17-,18-/m0/s1
• InChIKey: BLVMSBFGNJIFAS-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione
• 别名: 2-[(3S*,4S*)-3,4-dihydroxypiperidin-1-yl]-2-oxo-1-(2-phenylindolizin-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.645844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96240234
• LogD (pH = 7.4): 0.9624021
• Log P: 0.9624024
• 摩尔折射率: 101.7891 cm^3
• 极化性: 40.465225 Å^3
• 极化表面积: 82.25 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: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.66
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 3