(4aR,7aS)-4-[2-(2-ethylphenoxy)ethyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 540364
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)CCOc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C19H29N3O4S/c1-4-15-7-5-6-8-18(15)26-12-11-21-9-10-22(19(23)20(2)3)17-14-27(24,25)13-16(17)21/h5-8,16-17H,4,9-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: LFFHIIHHAYGINX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[2-(2-ethylphenoxy)ethyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-[2-(2-ethylphenoxy)ethyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[2-(2-ethylphenoxy)ethyl]-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): 0.6822258
• LogD (pH = 7.4): 0.75885075
• Log P: 0.7599206
• 摩尔折射率: 103.9161 cm^3
• 极化性: 41.486263 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.0
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5