(4aR,7aS)-1-ethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 687712
• 分子式: C18H23N3O2S2
• 平均质量: 377.52412
• 单一同位素质量: 377.12316899
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(cs1)c1ccccc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H23N3O2S2/c1-2-20-8-9-21(17-13-25(22,23)12-16(17)20)10-18-19-15(11-24-18)14-6-4-3-5-7-14/h3-7,11,16-17H,2,8-10,12-13H2,1H3/t16-,17+/m1/s1
• InChIKey: AXLNDXKGQQGVDY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2231042
• LogD (pH = 7.4): 1.653991
• Log P: 1.663496
• 摩尔折射率: 99.6412 cm^3
• 极化性: 41.39014 Å^3
• 极化表面积: 53.51 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: 2.62
• LOG S: -3.18
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4