(8R,9aS)-2-(2H-1,3-benzodioxol-5-ylmethyl)-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 546607
• 分子式: C16H18N2O5
• 平均质量: 318.32452
• 单一同位素质量: 318.12157169
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1cc3c(OCO3)cc1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N2O5/c19-11-3-4-18-12(6-11)16(21)17(8-15(18)20)7-10-1-2-13-14(5-10)23-9-22-13/h1-2,5,11-12,19H,3-4,6-9H2/t11-,12+/m1/s1
• InChIKey: PDWIQIZTGHOPMY-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-2-(2H-1,3-benzodioxol-5-ylmethyl)-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-2-(2H-1,3-benzodioxol-5-ylmethyl)-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-2-(1,3-benzodioxol-5-ylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8854919
• LogD (pH = 7.4): -0.8854919
• Log P: -0.8854919
• 摩尔折射率: 79.2495 cm^3
• 极化性: 31.042297 Å^3
• 极化表面积: 79.31 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: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.35
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 2