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

• ChemBase编号: 623963
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N12[C@H](C(=O)N(CC1=O)CCC1=CCCCC1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCC1=CCCCC1
• InChI: InChI=1S/C16H24N2O3/c19-13-7-9-18-14(10-13)16(21)17(11-15(18)20)8-6-12-4-2-1-3-5-12/h4,13-14,19H,1-3,5-11H2/t13-,14+/m1/s1
• InChIKey: PCQDMXGKDFDQHA-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.14829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15787974
• LogD (pH = 7.4): -0.15787975
• Log P: -0.15787974
• 摩尔折射率: 80.143 cm^3
• 极化性: 30.832163 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.1
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3