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

• ChemBase编号: 460686
• 分子式: C14H16ClN3O3
• 平均质量: 309.74814
• 单一同位素质量: 309.08801907
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1cnc(Cl)cc1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C14H16ClN3O3/c15-12-2-1-9(6-16-12)7-17-8-13(20)18-4-3-10(19)5-11(18)14(17)21/h1-2,6,10-11,19H,3-5,7-8H2/t10-,11+/m1/s1
• InChIKey: QKMSBPLGMHIOCV-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-2-[(6-chloropyridin-3-yl)methyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-2-[(6-chloropyridin-3-yl)methyl]-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-2-[(6-chloropyridin-3-yl)methyl]-8-hydroxytetrahydro-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9021846
• LogD (pH = 7.4): -0.902176
• Log P: -0.9021759
• 摩尔折射率: 77.1918 cm^3
• 极化性: 29.622429 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.06
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2