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

• ChemBase编号: 723723
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CC[C@H](C2)O)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c25-18-11-12-24-20(13-18)22(27)23(15-21(24)26)14-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-20,25H,11-15H2/t18-,20+/m1/s1
• InChIKey: GHDPUGNVJPWYKS-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2787126
• LogD (pH = 7.4): 1.2787126
• Log P: 1.2787126
• 摩尔折射率: 102.8042 cm^3
• 极化性: 39.91303 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.34
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4