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

• ChemBase编号: 664026
• 分子式: C15H24N2O4
• 平均质量: 296.36206
• 单一同位素质量: 296.17360726
• SMILES: N12[C@H](C(=O)N(CC1=O)CC1(O)CCCCC1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CC1(O)CCCCC1
• InChI: InChI=1S/C15H24N2O4/c18-11-4-7-17-12(8-11)14(20)16(9-13(17)19)10-15(21)5-2-1-3-6-15/h11-12,18,21H,1-10H2/t11-,12+/m1/s1
• InChIKey: WTCUWIHXDVANJK-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.322631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2002612
• LogD (pH = 7.4): -1.2002612
• Log P: -1.2002612
• 摩尔折射率: 76.0661 cm^3
• 极化性: 29.904785 Å^3
• 极化表面积: 81.08 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: 2
• Log P: -0.03
• LOG S: -2.64
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2