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

• ChemBase编号: 409198
• 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(Cc3c(ncs3)C)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: CN(C(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1scnc1C)C
• InChI: InChI=1S/C15H24N4O3S2/c1-11-14(23-10-16-11)6-18-4-5-19(7-15(20)17(2)3)13-9-24(21,22)8-12(13)18/h10,12-13H,4-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: GLICBFYPVZRLJV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(4-methyl-1,3-thiazol-5-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-[(4-methyl-1,3-thiazol-5-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-[(4-methyl-1,3-thiazol-5-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): -1.6211803
• LogD (pH = 7.4): -1.4206151
• Log P: -1.4173517
• 摩尔折射率: 92.8772 cm^3
• 极化性: 37.181263 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: -1.24
• LOG S: -2.17
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4