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

• ChemBase编号: 382678
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: N12[C@H](C(=O)N(CC1=O)CCSc1ncccc1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCSc1ccccn1
• InChI: InChI=1S/C15H19N3O3S/c19-11-4-6-18-12(9-11)15(21)17(10-14(18)20)7-8-22-13-3-1-2-5-16-13/h1-3,5,11-12,19H,4,6-10H2/t11-,12+/m1/s1
• InChIKey: FZODARSIINHXHR-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-8-hydroxy-2-[2-(pyridin-2-ylsulfanyl)ethyl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-8-hydroxy-2-[2-(pyridin-2-ylsulfanyl)ethyl]-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-8-hydroxy-2-[2-(pyridin-2-ylthio)ethyl]tetrahydro-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68973094
• LogD (pH = 7.4): -0.6862059
• Log P: -0.6861608
• 摩尔折射率: 84.0777 cm^3
• 极化性: 32.533306 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.87
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4