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

• ChemBase编号: 609842
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1ncccc1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCc1ccccn1
• InChI: InChI=1S/C15H19N3O3/c19-12-5-8-18-13(9-12)15(21)17(10-14(18)20)7-4-11-3-1-2-6-16-11/h1-3,6,12-13,19H,4-5,7-10H2/t12-,13+/m1/s1
• InChIKey: JFBOIXODVGUSHW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-8-hydroxy-2-[2-(pyridin-2-yl)ethyl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-8-hydroxy-2-[2-(pyridin-2-yl)ethyl]-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-8-hydroxy-2-(2-pyridin-2-ylethyl)tetrahydro-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4518853
• LogD (pH = 7.4): -1.4084976
• Log P: -1.4079132
• 摩尔折射率: 75.5029 cm^3
• 极化性: 29.466839 Å^3
• 极化表面积: 73.74 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: 1
• Log P: -1.2
• LOG S: -0.29
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3