(4aR,7aS)-1-ethyl-4-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 527710
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC)c2c(oc1C)CCCC2=O
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C18H24N2O5S/c1-3-19-7-8-20(13-10-26(23,24)9-12(13)19)18(22)16-11(2)25-15-6-4-5-14(21)17(15)16/h12-13H,3-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: RNSXKIKSWIBUGK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.103222
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3504736
• LogD (pH = 7.4): -0.33338618
• Log P: -0.33316392
• 摩尔折射率: 96.634 cm^3
• 极化性: 37.571434 Å^3
• 极化表面积: 87.9 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: 6
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.57
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2