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

• ChemBase编号: 462151
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(Cc1cc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-16-6-5-9-18(12-16)14-24-10-11-25-20(15-24)21(26)23-19(22(25)27)13-17-7-3-2-4-8-17/h2-9,12,19-20H,10-11,13-15H2,1H3,(H,23,26)/t19-,20-/m1/s1
• InChIKey: XPMJQWJHHGQMDD-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.40911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.868396
• LogD (pH = 7.4): 2.3364325
• Log P: 2.5351706
• 摩尔折射率: 105.0658 cm^3
• 极化性: 40.745632 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -1.35
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4