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

• ChemBase编号: 771325
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CC3CC3)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C)CC1CC1
• InChI: InChI=1S/C17H24N2O4S/c1-12-2-5-14(23-12)9-18-6-7-19(17(20)8-13-3-4-13)16-11-24(21,22)10-15(16)18/h2,5,13,15-16H,3-4,6-11H2,1H3/t15-,16+/m1/s1
• InChIKey: LOUFTNBJPBTWLP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-cyclopropylacetyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-cyclopropylacetyl)-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(cyclopropylacetyl)-4-[(5-methyl-2-furyl)methyl]octahydrothieno[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): -0.06372813
• LogD (pH = 7.4): -0.004063134
• Log P: -0.0032468822
• 摩尔折射率: 89.3791 cm^3
• 极化性: 35.835327 Å^3
• 极化表面积: 70.83 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: 1.1
• LOG S: -2.71
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4