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

• ChemBase编号: 574395
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H26N2O4S/c1-25-18-8-3-2-5-15(18)11-20-9-10-21(19(22)14-6-4-7-14)17-13-26(23,24)12-16(17)20/h2-3,5,8,14,16-17H,4,6-7,9-13H2,1H3/t16-,17+/m0/s1
• InChIKey: GGNIFJIGGABFTO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(2-methoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(2-methoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(2-methoxybenzyl)octahydrothieno[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): 0.78539467
• LogD (pH = 7.4): 0.8345766
• Log P: 0.8352411
• 摩尔折射率: 98.3276 cm^3
• 极化性: 39.688477 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: 1.43
• LOG S: -3.18
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4