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

• ChemBase编号: 528404
• 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)NCC)CCN([C@@H]2C1)Cc1cc2c(occ2)cc1
• Canonical SMILES: CCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C18H23N3O4S/c1-2-19-18(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,2,6-7,10-12H2,1H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: QXLNIECWPIMEOS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-4-(1-benzofuran-5-ylmethyl)-N-ethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-4-(1-benzofuran-5-ylmethyl)-N-ethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-4-(1-benzofuran-5-ylmethyl)-N-ethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.925821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09549492
• LogD (pH = 7.4): 0.17351815
• Log P: 0.17460933
• 摩尔折射率: 97.0273 cm^3
• 极化性: 39.716602 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.34
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3