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

• ChemBase编号: 526735
• 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)c3cc(sc3)C(C)C)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C17H24N2O4S2/c1-4-16(20)18-5-6-19(14-10-25(22,23)9-13(14)18)17(21)12-7-15(11(2)3)24-8-12/h7-8,11,13-14H,4-6,9-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: XZULZCAXHDRALM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[5-(propan-2-yl)thiophene-3-carbonyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-isopropylthiophene-3-carbonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-isopropyl-3-thienyl)carbonyl]-4-propionyloctahydrothieno[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): 0.98356926
• LogD (pH = 7.4): 0.98356944
• Log P: 0.9835695
• 摩尔折射率: 95.9779 cm^3
• 极化性: 37.87756 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: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.93
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3