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

• ChemBase编号: 565270
• 分子式: C16H19ClN2O3
• 平均质量: 322.78666
• 单一同位素质量: 322.10842016
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1c(Cl)cccc1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCc1ccccc1Cl
• InChI: InChI=1S/C16H19ClN2O3/c17-13-4-2-1-3-11(13)5-7-18-10-15(21)19-8-6-12(20)9-14(19)16(18)22/h1-4,12,14,20H,5-10H2/t12-,14+/m1/s1
• InChIKey: VQOPNQLZABXNAI-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.14829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38398054
• LogD (pH = 7.4): 0.3839805
• Log P: 0.38398054
• 摩尔折射率: 83.0424 cm^3
• 极化性: 32.24575 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.42
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3