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

• ChemBase编号: 314002
• 分子式: C15H24N4O3S2
• 平均质量: 372.50606
• 单一同位素质量: 372.12898265
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(sc3)C)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1csc(n1)C
• InChI: InChI=1S/C15H24N4O3S2/c1-11-16-12(8-23-11)6-18-4-5-19(7-15(20)17(2)3)14-10-24(21,22)9-13(14)18/h8,13-14H,4-7,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: AZCAJPZQULRMOS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-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-[(2-methyl-1,3-thiazol-4-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5449266
• LogD (pH = 7.4): -1.477554
• Log P: -1.4766246
• 摩尔折射率: 92.4201 cm^3
• 极化性: 37.18183 Å^3
• 极化表面积: 73.82 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: 6
• 质子供体: 0
• Log P: -1.04
• LOG S: -2.34
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4