2-[(4aR,7aS)-4-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 628987
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: [C@H]1(C(=O)N2[C@@H]3[C@H](N(CC(=O)N(C)C)CC2)CS(=O)(=O)C3)[C@H]2[C@@H]1CNC2
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H26N4O4S/c1-18(2)14(21)7-19-3-4-20(13-9-25(23,24)8-12(13)19)16(22)15-10-5-17-6-11(10)15/h10-13,15,17H,3-9H2,1-2H3/t10-,11+,12-,13+,15+/m1/s1
• InChIKey: CLNCJUZVBPDDRG-JYKNGBAOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-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-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.6032944
• LogD (pH = 7.4): -6.352924
• Log P: -3.3568726
• 摩尔折射率: 91.3224 cm^3
• 极化性: 37.024162 Å^3
• 极化表面积: 90.03 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: 1
• Log P: -1.8
• LOG S: -1.67
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3