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

• ChemBase编号: 700312
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(c2c(o1)ccc(c2)C)C)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C20H28N2O3S/c1-4-7-21-8-9-22(18-13-26(23,24)12-17(18)21)11-20-15(3)16-10-14(2)5-6-19(16)25-20/h5-6,10,17-18H,4,7-9,11-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: QBWKTJHSRBXUII-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4115591
• LogD (pH = 7.4): 2.4654293
• Log P: 2.5269508
• 摩尔折射率: 103.6666 cm^3
• 极化性: 42.413273 Å^3

Provided by Chembridge

• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.31