2-[(4aR,7aS)-4-[(5-methylthiophen-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 682712
• 分子式: C16H25N3O3S2
• 平均质量: 371.518
• 单一同位素质量: 371.13373368
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3sc(cc3)C)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(s1)C
• InChI: InChI=1S/C16H25N3O3S2/c1-12-4-5-13(23-12)8-18-6-7-19(9-16(20)17(2)3)15-11-24(21,22)10-14(15)18/h4-5,14-15H,6-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: IOHVAPYRISSTKY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(5-methylthiophen-2-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[(5-methylthiophen-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: N,N-dimethyl-2-[(4aR*,7aS*)-4-[(5-methyl-2-thienyl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28066933
• LogD (pH = 7.4): 0.20713735
• Log P: 0.21878812
• 摩尔折射率: 95.2394 cm^3
• 极化性: 38.02463 Å^3
• 极化表面积: 60.93 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: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.41
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4