(4aS,7aR)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 744795
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc2c(OC(C2)(C)C)cc1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H26N2O3S/c1-18(2)9-14-8-13(4-5-17(14)23-18)10-20-7-6-19(3)15-11-24(21,22)12-16(15)20/h4-5,8,15-16H,6-7,9-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: DOEAZCUBOOERKE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32706398
• LogD (pH = 7.4): 1.093325
• Log P: 1.121022
• 摩尔折射率: 94.4228 cm^3
• 极化性: 38.06301 Å^3
• 极化表面积: 49.85 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: 1.3
• LOG S: -1.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2