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

• ChemBase编号: 819378
• 分子式: C17H24FN3O4S
• 平均质量: 385.4535632
• 单一同位素质量: 385.14715548
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C17H24FN3O4S/c1-19(2)17(22)21-7-6-20(14-10-26(23,24)11-15(14)21)9-12-4-5-16(25-3)13(18)8-12/h4-5,8,14-15H,6-7,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: YSWZMTGWRNUQHA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[(3-fluoro-4-methoxyphenyl)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-4-methoxyphenyl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-(3-fluoro-4-methoxybenzyl)-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): -0.14982621
• LogD (pH = 7.4): -0.13283625
• Log P: -0.13261528
• 摩尔折射率: 95.0139 cm^3
• 极化性: 37.622276 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.83
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3