(3S,9aR)-3-methyl-8-[(2-methylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 490814
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C)CN(Cc1c(C)cccc1)CC2
• Canonical SMILES: O=C1N[C@@H](C)C(=O)N2[C@@H]1CN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C16H21N3O2/c1-11-5-3-4-6-13(11)9-18-7-8-19-14(10-18)15(20)17-12(2)16(19)21/h3-6,12,14H,7-10H2,1-2H3,(H,17,20)/t12-,14+/m0/s1
• InChIKey: LIGPDYZMYYTMOV-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-methyl-8-[(2-methylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-methyl-8-[(2-methylphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-methyl-8-(2-methylbenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.492986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94194037
• LogD (pH = 7.4): 0.6145213
• Log P: 0.8788442
• 摩尔折射率: 80.4468 cm^3
• 极化性: 31.152338 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: 0.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2