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

• ChemBase编号: 841086
• 分子式: C23H27N3O4S
• 平均质量: 441.54318
• 单一同位素质量: 441.17222736
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](N(C2=O)C)Cc2ccccc2)CC1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)N1CCN2[C@H](C1)C(=O)N([C@H](C2=O)Cc1ccccc1)C)C
• InChI: InChI=1S/C23H27N3O4S/c1-16-9-10-17(2)21(13-16)31(29,30)25-11-12-26-20(15-25)22(27)24(3)19(23(26)28)14-18-7-5-4-6-8-18/h4-10,13,19-20H,11-12,14-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: DELHRGPIHZYPPQ-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.979671
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3842542
• LogD (pH = 7.4): 2.3842542
• Log P: 2.3842542
• 摩尔折射率: 118.4123 cm^3
• 极化性: 46.27868 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -1.23
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3