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

• ChemBase编号: 674127
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(c2c(o1)cccc2)C)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H26N2O3S/c1-3-8-20-9-10-21(17-13-25(22,23)12-16(17)20)11-19-14(2)15-6-4-5-7-18(15)24-19/h4-7,16-17H,3,8-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: NUZCMLSBFFABLE-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91155565
• LogD (pH = 7.4): 1.9539089
• Log P: 2.0135293
• 摩尔折射率: 98.6254 cm^3
• 极化性: 40.64952 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.82
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4