2-[(4aR,7aS)-4-(3-methyloxetane-3-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 508884
• 分子式: C15H25N3O5S
• 平均质量: 359.4411
• 单一同位素质量: 359.15149192
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3(COC3)C)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1(C)COC1
• InChI: InChI=1S/C15H25N3O5S/c1-15(9-23-10-15)14(20)18-5-4-17(6-13(19)16(2)3)11-7-24(21,22)8-12(11)18/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
• InChIKey: DKKLJKXNBQRRPU-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4455585
• LogD (pH = 7.4): -2.4379332
• Log P: -2.4378352
• 摩尔折射率: 86.6935 cm^3
• 极化性: 35.118275 Å^3
• 极化表面积: 87.23 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: -1.37
• LOG S: -1.96
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 3