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

• ChemBase编号: 836376
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N12[C@H](C(=O)N(CC1=O)CCC(c1ccccc1)c1ccccc1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-19-11-14-25-21(15-19)23(28)24(16-22(25)27)13-12-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-21,26H,11-16H2/t19-,21+/m1/s1
• InChIKey: IKYZLQZSRJVOKX-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6453276
• LogD (pH = 7.4): 1.6453276
• Log P: 1.6453276
• 摩尔折射率: 107.4822 cm^3
• 极化性: 41.754852 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.76
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5