(4aR,7aS)-1-acetyl-4-[3-(3,5-dimethylphenyl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 562426
• 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]2[C@H](N(C(=O)C)CCN2C(=O)CCc2cc(cc(c2)C)C)C1
• Canonical SMILES: Cc1cc(CCC(=O)N2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C(=O)C)cc(c1)C
• InChI: InChI=1S/C19H26N2O4S/c1-13-8-14(2)10-16(9-13)4-5-19(23)21-7-6-20(15(3)22)17-11-26(24,25)12-18(17)21/h8-10,17-18H,4-7,11-12H2,1-3H3/t17-,18+/m1/s1
• InChIKey: GGYVARUIHNTOGZ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[3-(3,5-dimethylphenyl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[3-(3,5-dimethylphenyl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-[3-(3,5-dimethylphenyl)propanoyl]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): 0.5767197
• LogD (pH = 7.4): 0.57671994
• Log P: 0.57671994
• 摩尔折射率: 98.9281 cm^3
• 极化性: 39.282185 Å^3
• 极化表面积: 74.76 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: 1.52
• LOG S: -3.26
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3