(4aS,7aR)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 535704
• 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)CC)CCN([C@H]2C1)Cc1sc(cc1)CC(C)C
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(s1)CC(C)C
• InChI: InChI=1S/C18H28N2O3S2/c1-4-18(21)20-8-7-19(16-11-25(22,23)12-17(16)20)10-15-6-5-14(24-15)9-13(2)3/h5-6,13,16-17H,4,7-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: NNWUCIKDEMAYHG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-isobutyl-2-thienyl)methyl]-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): 2.0385642
• LogD (pH = 7.4): 2.2014544
• Log P: 2.2039819
• 摩尔折射率: 100.1109 cm^3
• 极化性: 40.162815 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.28
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5