2-[(4aR,7aS)-4-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 611812
• 分子式: C14H23N5O4S2
• 平均质量: 389.49352
• 单一同位素质量: 389.11914624
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3sc(nn3)OC)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: COc1nnc(s1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C14H23N5O4S2/c1-17(2)13(20)7-19-5-4-18(6-12-15-16-14(23-3)24-12)10-8-25(21,22)9-11(10)19/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1
• InChIKey: VBDODFGZRAKMMB-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.9817541
• LogD (pH = 7.4): -1.9653757
• Log P: -1.9651628
• 摩尔折射率: 93.8879 cm^3
• 极化性: 37.191055 Å^3
• 极化表面积: 95.94 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: -0.24
• LOG S: -3.15
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5