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

• ChemBase编号: 477716
• 分子式: C18H24ClN3O4S
• 平均质量: 413.91886
• 单一同位素质量: 413.11760494
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)CC(C)C)CCN(S(=O)(=O)c1ccc(cc1)Cl)C2
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H24ClN3O4S/c1-12(2)10-15-18(24)22-9-8-21(11-16(22)17(23)20(15)3)27(25,26)14-6-4-13(19)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: NZHWGXFHFONKNZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(4-chlorobenzenesulfonyl)-2-methyl-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(4-chlorobenzenesulfonyl)-2-methyl-3-(2-methylpropyl)-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-[(4-chlorophenyl)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: 16.98802
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5592399
• LogD (pH = 7.4): 1.5592399
• Log P: 1.5592399
• 摩尔折射率: 102.1893 cm^3
• 极化性: 40.639545 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: 3.73
• LOG S: -1.42
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 2