(4aR,7aS)-1-(2-methoxyacetyl)-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 833858
• 分子式: C15H24N4O5S
• 平均质量: 372.43986
• 单一同位素质量: 372.14674089
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1nc(no1)C(C)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C15H24N4O5S/c1-10(2)15-16-13(24-17-15)6-18-4-5-19(14(20)7-23-3)12-9-25(21,22)8-11(12)18/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: NCEZOCJETXLFTQ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-isopropyl-1,2,4-oxadiazol-5-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): -0.6673713
• LogD (pH = 7.4): -0.6658612
• Log P: -0.66584194
• 摩尔折射率: 90.0865 cm^3
• 极化性: 35.620533 Å^3
• 极化表面积: 105.84 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: 8
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.17
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5