(4aS,7aR)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 356839
• 分子式: C14H22N4O3S2
• 平均质量: 358.47948
• 单一同位素质量: 358.11333258
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(sc3)CN(C)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C)C
• InChI: InChI=1S/C14H22N4O3S2/c1-16(2)6-13-15-10(7-22-13)14(19)18-5-4-17(3)11-8-23(20,21)9-12(11)18/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12+/m1/s1
• InChIKey: RDUGMKSCBQYYRD-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N,N-dimethyl-1-(4-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1,3-thiazol-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1715595
• LogD (pH = 7.4): -1.0443029
• Log P: -1.042545
• 摩尔折射率: 88.6282 cm^3
• 极化性: 35.240913 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.42
• LOG S: -1.91
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3