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

• ChemBase编号: 458709
• 分子式: C12H18N2O3
• 平均质量: 238.28292
• 单一同位素质量: 238.13174245
• SMILES: N12[C@H](C(=O)N(CC1=O)CC(=C)C)C[C@@H](CC2)O
• Canonical SMILES: CC(=C)CN1CC(=O)N2[C@H](C1=O)C[C@@H](CC2)O
• InChI: InChI=1S/C12H18N2O3/c1-8(2)6-13-7-11(16)14-4-3-9(15)5-10(14)12(13)17/h9-10,15H,1,3-7H2,2H3/t9-,10+/m1/s1
• InChIKey: GFFOAJIBJZDOJV-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2585874
• LogD (pH = 7.4): -1.2585874
• Log P: -1.2585874
• 摩尔折射率: 62.3147 cm^3
• 极化性: 24.21732 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: -0.46
• LOG S: -1.86
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2