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

• ChemBase编号: 694341
• 分子式: C14H23N5O4S
• 平均质量: 357.42852
• 单一同位素质量: 357.14707524
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1n(cnn1)CC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nncn1CC
• InChI: InChI=1S/C14H23N5O4S/c1-3-17-10-15-16-13(17)6-18-4-5-19(14(20)7-23-2)12-9-24(21,22)8-11(12)18/h10-12H,3-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: FVFGYMNOGJBDAB-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-ethyl-4H-1,2,4-triazol-3-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.8322403
• LogD (pH = 7.4): -2.830863
• Log P: -2.8308454
• 摩尔折射率: 88.4609 cm^3
• 极化性: 34.570778 Å^3
• 极化表面积: 97.63 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: 7
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.45
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 5