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

• ChemBase编号: 851759
• 分子式: C11H18N2O4
• 平均质量: 242.27162
• 单一同位素质量: 242.12665707
• SMILES: N12[C@H](C(=O)N(CC1=O)CCOC)C[C@@H](CC2)O
• Canonical SMILES: COCCN1CC(=O)N2[C@H](C1=O)C[C@@H](CC2)O
• InChI: InChI=1S/C11H18N2O4/c1-17-5-4-12-7-10(15)13-3-2-8(14)6-9(13)11(12)16/h8-9,14H,2-7H2,1H3/t8-,9+/m1/s1
• InChIKey: XLDRSWWDXQVWPE-BDAKNGLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.280174
• LogD (pH = 7.4): -2.280174
• Log P: -2.280174
• 摩尔折射率: 59.9135 cm^3
• 极化性: 23.381058 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.05
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3