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

• ChemBase编号: 841168
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)C)C1CCC1
• InChI: InChI=1S/C20H28N2O3S/c1-14-6-7-16(10-15(14)2)11-21-8-9-22(20(23)17-4-3-5-17)19-13-26(24,25)12-18(19)21/h6-7,10,17-19H,3-5,8-9,11-13H2,1-2H3/t18-,19+/m0/s1
• InChIKey: LYQRAWBECDEZNA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(3,4-dimethylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(3,4-dimethylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(3,4-dimethylbenzyl)octahydrothieno[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): 1.8600775
• LogD (pH = 7.4): 2.017332
• Log P: 2.0197551
• 摩尔折射率: 101.9468 cm^3
• 极化性: 40.68048 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.02
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3