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

• ChemBase编号: 825048
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N12[C@H](C(=O)N(CC1=O)CCOc1c3ncccc3ccc1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCOc1cccc2c1nccc2
• InChI: InChI=1S/C19H21N3O4/c23-14-6-8-22-15(11-14)19(25)21(12-17(22)24)9-10-26-16-5-1-3-13-4-2-7-20-18(13)16/h1-5,7,14-15,23H,6,8-12H2/t14-,15+/m1/s1
• InChIKey: KWTFSZHGFRAHSP-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43245515
• LogD (pH = 7.4): -0.43150634
• Log P: -0.4314942
• 摩尔折射率: 93.3435 cm^3
• 极化性: 37.625 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.39
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4