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

• ChemBase编号: 336780
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C18H27N3O4S/c1-4-25-15-7-5-6-14(10-15)11-20-8-9-21(18(22)19(2)3)17-13-26(23,24)12-16(17)20/h5-7,10,16-17H,4,8-9,11-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: RIHCXDFCPFIXPY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[(3-ethoxyphenyl)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-ethoxyphenyl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-(3-ethoxybenzyl)-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): 0.018806115
• LogD (pH = 7.4): 0.08064257
• Log P: 0.08149073
• 摩尔折射率: 99.5461 cm^3
• 极化性: 39.721497 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.25
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4