(8R,9aS)-8-hydroxy-2-[2-(3-methylthiophen-2-yl)ethyl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 662199
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1c(ccs1)C)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCc1sccc1C
• InChI: InChI=1S/C15H20N2O3S/c1-10-4-7-21-13(10)3-5-16-9-14(19)17-6-2-11(18)8-12(17)15(16)20/h4,7,11-12,18H,2-3,5-6,8-9H2,1H3/t11-,12+/m1/s1
• InChIKey: UXYDIRZNMYVIDB-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-8-hydroxy-2-[2-(3-methylthiophen-2-yl)ethyl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-8-hydroxy-2-[2-(3-methylthiophen-2-yl)ethyl]-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-8-hydroxy-2-[2-(3-methyl-2-thienyl)ethyl]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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20623861
• LogD (pH = 7.4): 0.20623861
• Log P: 0.20623861
• 摩尔折射率: 80.2791 cm^3
• 极化性: 30.801594 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: 0.56
• LOG S: -1.93
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3