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

• ChemBase编号: 757825
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCc1c(OC)cccc1)C[C@@H](CC2)O
• Canonical SMILES: COc1ccccc1CCCN1CC(=O)N2[C@H](C1=O)C[C@@H](CC2)O
• InChI: InChI=1S/C18H24N2O4/c1-24-16-7-3-2-5-13(16)6-4-9-19-12-17(22)20-10-8-14(21)11-15(20)18(19)23/h2-3,5,7,14-15,21H,4,6,8-12H2,1H3/t14-,15+/m1/s1
• InChIKey: GQDQTCORJGQABS-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.148291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06683325
• LogD (pH = 7.4): 0.06683324
• Log P: 0.06683326
• 摩尔折射率: 89.3018 cm^3
• 极化性: 34.709747 Å^3

Provided by Chembridge

• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.28