(4aS,7aR)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyacetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 860314
• 分子式: C16H23N3O5S2
• 平均质量: 401.50092
• 单一同位素质量: 401.10791285
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)Cc3sc(nc3C)C)CCN2C(=O)COC)C1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H23N3O5S2/c1-10-14(25-11(2)17-10)6-15(20)18-4-5-19(16(21)7-24-3)13-9-26(22,23)8-12(13)18/h12-13H,4-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: YHUQFGBEBIYHMJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766462
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.025026
• LogD (pH = 7.4): -2.0231698
• Log P: -2.023146
• 摩尔折射率: 94.7228 cm^3
• 极化性: 37.91227 Å^3
• 极化表面积: 96.88 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: 6
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.82
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 4