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

• ChemBase编号: 424546
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1cc(cc(c1)C)F
• Canonical SMILES: Cc1cc(cc(c1)F)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C17H24FN3O3S/c1-12-6-13(8-14(18)7-12)9-20-4-5-21(17(22)19(2)3)16-11-25(23,24)10-15(16)20/h6-8,15-16H,4-5,9-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: NLGNJWLUZHANDE-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49727848
• LogD (pH = 7.4): 0.53793365
• Log P: 0.53847736
• 摩尔折射率: 93.5919 cm^3
• 极化性: 36.827694 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.23
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2