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

• ChemBase编号: 491478
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1n(ccn1)CC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccn1CC
• InChI: InChI=1S/C15H24N4O4S/c1-3-17-5-4-16-14(17)8-18-6-7-19(15(20)9-23-2)13-11-24(21,22)10-12(13)18/h4-5,12-13H,3,6-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: CYEDTTIBXPBUMZ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.766748
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4110963
• LogD (pH = 7.4): -1.8874831
• Log P: -1.8703936
• 摩尔折射率: 88.2447 cm^3
• 极化性: 35.400368 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.85
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5