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

• ChemBase编号: 562535
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1cc(OC)ccc1)C[C@@H](CC2)O
• Canonical SMILES: COc1cccc(c1)CCN1CC(=O)N2[C@H](C1=O)C[C@@H](CC2)O
• InChI: InChI=1S/C17H22N2O4/c1-23-14-4-2-3-12(9-14)5-7-18-11-16(21)19-8-6-13(20)10-15(19)17(18)22/h2-4,9,13,15,20H,5-8,10-11H2,1H3/t13-,15+/m1/s1
• InChIKey: FSUKYQPXPIPZQM-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-8-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-8-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-8-hydroxy-2-[2-(3-methoxyphenyl)ethyl]tetrahydro-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3777354
• LogD (pH = 7.4): -0.3777354
• Log P: -0.3777354
• 摩尔折射率: 84.7008 cm^3
• 极化性: 32.875103 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.85
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4