(8R,9aS)-2-(2,3-dihydro-1H-inden-2-yl)-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 472641
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CC[C@H](C2)O)C1Cc2c(C1)cccc2
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O3/c20-14-5-6-18-15(9-14)17(22)19(10-16(18)21)13-7-11-3-1-2-4-12(11)8-13/h1-4,13-15,20H,5-10H2/t14-,15+/m1/s1
• InChIKey: KWKSFUMVSPFQCI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-2-(2,3-dihydro-1H-inden-2-yl)-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-2-(2,3-dihydro-1H-inden-2-yl)-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-2-(2,3-dihydro-1H-inden-2-yl)-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 15.148283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12040857
• LogD (pH = 7.4): -0.12040858
• Log P: -0.12040857
• 摩尔折射率: 81.2174 cm^3
• 极化性: 31.450768 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.92
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1