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

• ChemBase编号: 564466
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1cc2c(occ2)cc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)cco2)N(C)C
• InChI: InChI=1S/C18H23N3O4S/c1-19(2)18(22)21-7-6-20(15-11-26(23,24)12-16(15)21)10-13-3-4-17-14(9-13)5-8-25-17/h3-5,8-9,15-16H,6-7,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: CWGKEZSNUODMBF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-(1-benzofuran-5-ylmethyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-(1-benzofuran-5-ylmethyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-(1-benzofuran-5-ylmethyl)-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): -0.032152183
• LogD (pH = 7.4): 0.040468406
• Log P: 0.04147744
• 摩尔折射率: 97.1754 cm^3
• 极化性: 39.716602 Å^3
• 极化表面积: 74.07 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.23
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 2