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

• ChemBase编号: 782463
• 分子式: C13H16N2O4
• 平均质量: 264.27714
• 单一同位素质量: 264.111007
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1occc1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1ccco1
• InChI: InChI=1S/C13H16N2O4/c16-9-3-4-15-11(6-9)13(18)14(8-12(15)17)7-10-2-1-5-19-10/h1-2,5,9,11,16H,3-4,6-8H2/t9-,11+/m1/s1
• InChIKey: XVLDXCACKOUPPU-KOLCDFICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4484787
• LogD (pH = 7.4): -1.4484787
• Log P: -1.4484787
• 摩尔折射率: 65.8735 cm^3
• 极化性: 25.451952 Å^3
• 极化表面积: 73.99 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: -0.95
• LOG S: -1.62
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 2