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

• ChemBase编号: 622852
• 分子式: C18H28N2O3S2
• 平均质量: 384.55652
• 单一同位素质量: 384.15413477
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(sc3)C(C)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1csc(c1)C(C)C)C
• InChI: InChI=1S/C18H28N2O3S2/c1-12(2)8-19-5-6-20(16-11-25(22,23)10-15(16)19)18(21)14-7-17(13(3)4)24-9-14/h7,9,12-13,15-16H,5-6,8,10-11H2,1-4H3/t15-,16+/m1/s1
• InChIKey: PISBLVHCWREYNW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropyl)-4-[5-(propan-2-yl)thiophene-3-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-isopropylthiophene-3-carbonyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-[(5-isopropyl-3-thienyl)carbonyl]octahydrothieno[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): 1.9476715
• LogD (pH = 7.4): 2.2936423
• Log P: 2.3004425
• 摩尔折射率: 100.824 cm^3
• 极化性: 39.96391 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.2
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4