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

• ChemBase编号: 347326
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc4c(c3C)ccc(c4)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C18H22N2O4S/c1-11-4-5-13-12(2)17(24-16(13)8-11)18(21)20-7-6-19(3)14-9-25(22,23)10-15(14)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: BIHLWCDKRIGMIY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-methyloctahydrothieno[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): 0.95666224
• LogD (pH = 7.4): 1.0035838
• Log P: 1.0042161
• 摩尔折射率: 94.7231 cm^3
• 极化性: 38.217796 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.45
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 1