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

• ChemBase编号: 765612
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(ccc3)C)OC)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1OC)C
• InChI: InChI=1S/C18H26N2O4S/c1-4-8-19-9-10-20(16-12-25(22,23)11-15(16)19)18(21)14-7-5-6-13(2)17(14)24-3/h5-7,15-16H,4,8-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: OQPCBXWZMJDREM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methoxy-3-methylbenzoyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methoxy-3-methylbenzoyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-methoxy-3-methylbenzoyl)-4-propyloctahydrothieno[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): 0.9110532
• LogD (pH = 7.4): 1.1296898
• Log P: 1.1333293
• 摩尔折射率: 96.6991 cm^3
• 极化性: 38.29081 Å^3
• 极化表面积: 66.92 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: 1.51
• LOG S: -3.16
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4