(4aR,7aS)-4-(3-cyano-5-fluorobenzoyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 674386
• 分子式: C17H19FN4O4S
• 平均质量: 394.4205632
• 单一同位素质量: 394.11110433
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cc(C#N)cc(c1)F
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C17H19FN4O4S/c1-20(2)17(24)22-4-3-21(14-9-27(25,26)10-15(14)22)16(23)12-5-11(8-19)6-13(18)7-12/h5-7,14-15H,3-4,9-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ZOBFIEJYZGSDJU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-(3-cyano-5-fluorobenzoyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-(3-cyano-5-fluorobenzoyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-(3-cyano-5-fluorobenzoyl)-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7622524
• LogD (pH = 7.4): -0.76225215
• Log P: -0.76225215
• 摩尔折射率: 94.6014 cm^3
• 极化性: 36.50544 Å^3
• 极化表面积: 101.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.82
• LOG S: -2.95
• 极化表面积: 101.79 Å^2
• 可自由旋转的化学键: 1