(4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 351672
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(CC2)CC(C)C)CS(=O)(=O)C3)c(oc(c1)C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C17H26N2O4S/c1-11(2)8-18-5-6-19(16-10-24(21,22)9-15(16)18)17(20)14-7-12(3)23-13(14)4/h7,11,15-16H,5-6,8-10H2,1-4H3/t15-,16+/m1/s1
• InChIKey: PLOXFWQRIFJMIF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,5-dimethyl-3-furoyl)-4-isobutyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35562053
• LogD (pH = 7.4): 0.6758382
• Log P: 0.6819201
• 摩尔折射率: 92.4791 cm^3
• 极化性: 36.275337 Å^3
• 极化表面积: 70.83 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: 1.84
• LOG S: -3.36
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3