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

• ChemBase编号: 670305
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(OC)cccc3C)CCN([C@@H]2C1)C
• Canonical SMILES: COc1cccc(c1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C)C
• InChI: InChI=1S/C16H22N2O4S/c1-11-5-4-6-14(22-3)15(11)16(19)18-8-7-17(2)12-9-23(20,21)10-13(12)18/h4-6,12-13H,7-10H2,1-3H3/t12-,13+/m1/s1
• InChIKey: GNWCATAWFMPRJP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methoxy-6-methylbenzoyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methoxy-6-methylbenzoyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-methoxy-6-methylbenzoyl)-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): 0.1795715
• LogD (pH = 7.4): 0.25297797
• Log P: 0.25399888
• 摩尔折射率: 87.4265 cm^3
• 极化性: 34.6226 Å^3
• 极化表面积: 66.92 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: 0.44
• LOG S: -2.04
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2