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

• ChemBase编号: 827573
• 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(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C1[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2N1CCN(C2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H29N3O2/c1-17-9-10-20(13-18(17)2)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: FNOZUUAJVOMNOV-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.610075
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5766803
• LogD (pH = 7.4): 3.0623791
• Log P: 3.272268
• 摩尔折射率: 115.0037 cm^3
• 极化性: 44.35402 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: -1.25
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4