(4aS,7aR)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 648902
• 分子式: C14H24N4O4S2
• 平均质量: 376.49476
• 单一同位素质量: 376.12389727
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1[C@@H]2[C@H](N(CC1)CC(C)C)CS(=O)(=O)C2
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C14H24N4O4S2/c1-11(2)6-17-4-5-18(13-9-23(19,20)8-12(13)17)24(21,22)14-7-16(3)10-15-14/h7,10-13H,4-6,8-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: WTSTWXUJSCMCGU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-methylimidazol-4-ylsulfonyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]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): -0.5113772
• LogD (pH = 7.4): -0.40394932
• Log P: -0.402394
• 摩尔折射率: 90.9108 cm^3
• 极化性: 36.968544 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: 0.11
• LOG S: -1.03
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3