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

• ChemBase编号: 569205
• 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(Cc1c(C)cccc1)CC2
• Canonical SMILES: O=C1[C@@H](Cc2ccccc2)NC(=O)[C@@H]2N1CCN(C2)Cc1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-16-7-5-6-10-18(16)14-24-11-12-25-20(15-24)21(26)23-19(22(25)27)13-17-8-3-2-4-9-17/h2-10,19-20H,11-15H2,1H3,(H,23,26)/t19-,20-/m1/s1
• InChIKey: NQBAOANGZHUFHO-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.41074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7143864
• LogD (pH = 7.4): 2.2708445
• Log P: 2.5351706
• 摩尔折射率: 105.0658 cm^3
• 极化性: 40.745857 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: 3.44
• LOG S: -1.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4