(4aS,7aR)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-methanesulfonyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 768760
• 分子式: C13H22N4O4S2
• 平均质量: 362.46818
• 单一同位素质量: 362.1082472
• SMILES: S1(=O)(=O)C[C@H]2N(S(=O)(=O)C)CCN([C@H]2C1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C13H22N4O4S2/c1-3-16-8-11(6-14-16)7-15-4-5-17(22(2,18)19)13-10-23(20,21)9-12(13)15/h6,8,12-13H,3-5,7,9-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: LSTFPPCMSJRDEC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-ethylpyrazol-4-yl)methyl]-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(methylsulfonyl)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): -1.9611319
• LogD (pH = 7.4): -1.9518652
• Log P: -1.9517457
• 摩尔折射率: 97.1172 cm^3
• 极化性: 35.15452 Å^3
• 极化表面积: 92.58 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: -0.84
• LOG S: -1.43
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3