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

• ChemBase编号: 651845
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ncc[nH]3)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: CN(C(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1[nH]ccn1)C
• InChI: InChI=1S/C14H23N5O3S/c1-17(2)14(20)8-19-6-5-18(7-13-15-3-4-16-13)11-9-23(21,22)10-12(11)19/h3-4,11-12H,5-10H2,1-2H3,(H,15,16)/t11-,12+/m0/s1
• InChIKey: CPBOJOZYFPXUGL-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0859625
• LogD (pH = 7.4): -2.4114988
• Log P: -2.3852577
• 摩尔折射率: 85.575 cm^3
• 极化性: 34.444263 Å^3
• 极化表面积: 89.61 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: 1
• Log P: -1.41
• LOG S: -1.79
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4