(4aR,7aS)-1-(2-methylpropanoyl)-4-[3-(thiophen-3-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 357804
• 分子式: C17H24N2O4S2
• 平均质量: 384.51346
• 单一同位素质量: 384.11774926
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)CCc1cscc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)CCc1cscc1
• InChI: InChI=1S/C17H24N2O4S2/c1-12(2)17(21)19-7-6-18(14-10-25(22,23)11-15(14)19)16(20)4-3-13-5-8-24-9-13/h5,8-9,12,14-15H,3-4,6-7,10-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KBFCYFBKPDLODW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-4-[3-(thiophen-3-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropanoyl)-4-[3-(thiophen-3-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-[3-(3-thienyl)propanoyl]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): 0.5738406
• LogD (pH = 7.4): 0.5738412
• Log P: 0.5738412
• 摩尔折射率: 95.1529 cm^3
• 极化性: 38.147743 Å^3
• 极化表面积: 74.76 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: 1.16
• LOG S: -2.99
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4