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

• ChemBase编号: 741741
• 分子式: C16H21F2N3O3S
• 平均质量: 373.4180464
• 单一同位素质量: 373.12716899
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C(=O)N(C)C)cc(c1)F
• InChI: InChI=1S/C16H21F2N3O3S/c1-19(2)16(22)21-4-3-20(14-9-25(23,24)10-15(14)21)8-11-5-12(17)7-13(18)6-11/h5-7,14-15H,3-4,8-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: XMFVUEOYWVNPPC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-(3,5-difluorobenzyl)-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): 0.1592954
• LogD (pH = 7.4): 0.16765034
• Log P: 0.16775791
• 摩尔折射率: 88.7671 cm^3
• 极化性: 34.837784 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: 1.19
• LOG S: -2.94
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2