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

• ChemBase编号: 658344
• 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)Cc1oc2c(c1)cccc2
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc2c(o1)cccc2)N(C)C
• InChI: InChI=1S/C18H23N3O4S/c1-19(2)18(22)21-8-7-20(15-11-26(23,24)12-16(15)21)10-14-9-13-5-3-4-6-17(13)25-14/h3-6,9,15-16H,7-8,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: FIQGWVNZYZQCFH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-(1-benzofuran-2-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-2-ylmethyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-(1-benzofuran-2-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): -0.15472567
• LogD (pH = 7.4): -0.040195692
• Log P: -0.03852143
• 摩尔折射率: 97.0529 cm^3
• 极化性: 39.718105 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