(8R,9aS)-8-hydroxy-2-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 343351
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CC[C@H](C2)O)Cc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CN1CC(=O)N2[C@H](C1=O)C[C@@H](CC2)O)C
• InChI: InChI=1S/C17H23N3O4/c1-10-6-11(2)18-16(24-3)13(10)8-19-9-15(22)20-5-4-12(21)7-14(20)17(19)23/h6,12,14,21H,4-5,7-9H2,1-3H3/t12-,14+/m1/s1
• InChIKey: UHHGTSYSMHZRQT-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67126036
• LogD (pH = 7.4): -0.6451633
• Log P: -0.64482
• 摩尔折射率: 87.7351 cm^3
• 极化性: 33.696148 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.06
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3