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

• ChemBase编号: 542606
• 分子式: C16H25N3O4S2
• 平均质量: 387.5174
• 单一同位素质量: 387.1286483
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3sc(nc3C)C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H25N3O4S2/c1-11-15(24-12(2)17-11)8-16(20)19-5-4-18(6-7-23-3)13-9-25(21,22)10-14(13)19/h13-14H,4-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: TVWBVNUOCUMOIV-KGLIPLIRSA-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-methoxyethyl)-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-methoxyethyl)-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-(2-methoxyethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2159419
• LogD (pH = 7.4): -1.1241939
• Log P: -1.1228943
• 摩尔折射率: 95.0417 cm^3
• 极化性: 38.138912 Å^3
• 极化表面积: 79.81 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: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -3.14
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5