(3S,9aR)-3-benzyl-8-[(2,5-dimethylphenyl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 485093
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)Cc1ccccc1)C)CN(Cc1c(ccc(c1)C)C)CC2
• Canonical SMILES: Cc1ccc(c(c1)CN1CCN2[C@H](C1)C(=O)N([C@H](C2=O)Cc1ccccc1)C)C
• InChI: InChI=1S/C24H29N3O2/c1-17-9-10-18(2)20(13-17)15-26-11-12-27-22(16-26)23(28)25(3)21(24(27)29)14-19-7-5-4-6-8-19/h4-10,13,21-22H,11-12,14-16H2,1-3H3/t21-,22+/m0/s1
• InChIKey: PVOFUDFJSBLIFM-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-benzyl-8-[(2,5-dimethylphenyl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-benzyl-8-[(2,5-dimethylphenyl)methyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-benzyl-8-(2,5-dimethylbenzyl)-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.61007
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3311485
• LogD (pH = 7.4): 2.946602
• Log P: 3.272268
• 摩尔折射率: 115.0037 cm^3
• 极化性: 44.354027 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 4.68
• LOG S: -1.09
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4