(4aR,7aS)-1-(2-methoxyacetyl)-4-(thiophen-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 426058
• 分子式: C14H20N2O4S2
• 平均质量: 344.4496
• 单一同位素质量: 344.08644913
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1cscc1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cscc1
• InChI: InChI=1S/C14H20N2O4S2/c1-20-7-14(17)16-4-3-15(6-11-2-5-21-8-11)12-9-22(18,19)10-13(12)16/h2,5,8,12-13H,3-4,6-7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: AZXPTLFFZKQODW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-(thiophen-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-(thiophen-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-(3-thienylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766748
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6883789
• LogD (pH = 7.4): -0.6259885
• Log P: -0.62513214
• 摩尔折射率: 83.4234 cm^3
• 极化性: 33.642063 Å^3
• 极化表面积: 66.92 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: 0.1
• LOG S: -3.11
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4