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

• ChemBase编号: 332576
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CC[C@H](C2)O)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(=O)N2[C@H](C1=O)C[C@@H](CC2)O
• InChI: InChI=1S/C16H20N2O4/c1-22-14-5-3-2-4-11(14)9-17-10-15(20)18-7-6-12(19)8-13(18)16(17)21/h2-5,12-13,19H,6-10H2,1H3/t12-,13+/m1/s1
• InChIKey: BDUZWTFQMQPGHY-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6663966
• LogD (pH = 7.4): -0.6663966
• Log P: -0.6663966
• 摩尔折射率: 79.9458 cm^3
• 极化性: 31.040224 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: -0.21
• LOG S: -2.55
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3