(4aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 618521
• 分子式: C17H20N4O3S2
• 平均质量: 392.4957
• 单一同位素质量: 392.09768252
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)Cc1c(ncs1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1scnc1C)c1ccccn1
• InChI: InChI=1S/C17H20N4O3S2/c1-12-16(25-11-19-12)8-20-6-7-21(15-10-26(23,24)9-14(15)20)17(22)13-4-2-3-5-18-13/h2-5,11,14-15H,6-10H2,1H3/t14-,15+/m0/s1
• InChIKey: JMWARTWPKZXWDM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(pyridin-2-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.32138327
• LogD (pH = 7.4): -0.286955
• Log P: -0.28649786
• 摩尔折射率: 97.5898 cm^3
• 极化性: 38.620945 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.89
• LOG S: -2.61
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3