(4aS,7aR)-1-(2-methylbenzenesulfonyl)-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 737779
• 分子式: C17H26N2O4S2
• 平均质量: 386.52934
• 单一同位素质量: 386.13339932
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(CC1)CC(C)C)CS(=O)(=O)C2)c1c(C)cccc1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1ccccc1C)C
• InChI: InChI=1S/C17H26N2O4S2/c1-13(2)10-18-8-9-19(16-12-24(20,21)11-15(16)18)25(22,23)17-7-5-4-6-14(17)3/h4-7,13,15-16H,8-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: HNTGYLNNFLYDTA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methylbenzenesulfonyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methylbenzenesulfonyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-[(2-methylphenyl)sulfonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2812003
• LogD (pH = 7.4): 1.4094571
• Log P: 1.4113638
• 摩尔折射率: 97.787 cm^3
• 极化性: 40.05958 Å^3
• 极化表面积: 74.76 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: 2.99
• LOG S: -3.56
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3