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

• ChemBase编号: 657495
• 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(c(ccc3)C)OC)CCN([C@@H]2C1)C
• Canonical SMILES: COc1c(C)cccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C16H22N2O4S/c1-11-5-4-6-12(15(11)22-3)16(19)18-8-7-17(2)13-9-23(20,21)10-14(13)18/h4-6,13-14H,7-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: GXOZHKCVCMBNBZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methoxy-3-methylbenzoyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methoxy-3-methylbenzoyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-methoxy-3-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): 0.17810053
• LogD (pH = 7.4): 0.252956
• Log P: 0.25399888
• 摩尔折射率: 87.4265 cm^3
• 极化性: 34.622555 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