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

• ChemBase编号: 529952
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)C)CC1)c1c(ccc(c1)C)C
• Canonical SMILES: O=C1N[C@@H](C)C(=O)N2[C@@H]1CN(CC2)S(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C16H21N3O4S/c1-10-4-5-11(2)14(8-10)24(22,23)18-6-7-19-13(9-18)15(20)17-12(3)16(19)21/h4-5,8,12-13H,6-7,9H2,1-3H3,(H,17,20)/t12-,13+/m0/s1
• InChIKey: RHGZSDBURZEGMZ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.760838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50424963
• LogD (pH = 7.4): 0.5040841
• Log P: 0.5042517
• 摩尔折射率: 88.8966 cm^3
• 极化性: 34.90486 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -0.65
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1