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

• ChemBase编号: 498023
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@H](NC2=O)CC(C)C)CC1)c1c(ccc(c1)C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1cc(C)ccc1C)C
• InChI: InChI=1S/C19H27N3O4S/c1-12(2)9-15-19(24)22-8-7-21(11-16(22)18(23)20-15)27(25,26)17-10-13(3)5-6-14(17)4/h5-6,10,12,15-16H,7-9,11H2,1-4H3,(H,20,23)/t15-,16-/m1/s1
• InChIKey: GRZRCAAFLJTIKK-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.892186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7583603
• LogD (pH = 7.4): 1.7582381
• Log P: 1.7583619
• 摩尔折射率: 102.5702 cm^3
• 极化性: 40.398426 Å^3
• 极化表面积: 86.79 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: 1
• Log P: 3.42
• LOG S: -1.53
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2