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

• ChemBase编号: 365712
• 分子式: C20H29N3O4S
• 平均质量: 407.52696
• 单一同位素质量: 407.18787742
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](N(C2=O)C)CC(C)C)CC1)c1c(ccc(c1)C)C
• Canonical SMILES: CC(C[C@H]1C(=O)N2CCN(C[C@@H]2C(=O)N1C)S(=O)(=O)c1cc(C)ccc1C)C
• InChI: InChI=1S/C20H29N3O4S/c1-13(2)10-16-20(25)23-9-8-22(12-17(23)19(24)21(16)5)28(26,27)18-11-14(3)6-7-15(18)4/h6-7,11,13,16-17H,8-10,12H2,1-5H3/t16-,17+/m0/s1
• InChIKey: TXMKETRBNZFNKY-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.988016
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9820379
• LogD (pH = 7.4): 1.9820379
• Log P: 1.9820379
• 摩尔折射率: 107.4669 cm^3
• 极化性: 42.23194 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: 4.02
• LOG S: -1.01
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 2