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

• ChemBase编号: 727023
• 分子式: C15H21N3O5S2
• 平均质量: 387.47434
• 单一同位素质量: 387.09226279
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)Cc3nc(sc3)C)CCN2C(=O)COC)C1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C15H21N3O5S2/c1-10-16-11(7-24-10)5-14(19)17-3-4-18(15(20)6-23-2)13-9-25(21,22)8-12(13)17/h7,12-13H,3-6,8-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: ZJNVSDLQVGUXHI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]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): -1.9024625
• LogD (pH = 7.4): -1.9011223
• Log P: -1.9011052
• 摩尔折射率: 89.9752 cm^3
• 极化性: 36.16945 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: -1.18
• LOG S: -2.33
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 4