(4aS,7aR)-1-[2-(3,4-dimethylphenyl)acetyl]-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 316679
• 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)CC)CCN2C(=O)Cc2cc(c(cc2)C)C)C1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H26N2O4S/c1-4-18(22)20-7-8-21(17-12-26(24,25)11-16(17)20)19(23)10-15-6-5-13(2)14(3)9-15/h5-6,9,16-17H,4,7-8,10-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: SVHSXTRWNWWFPO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3,4-dimethylphenyl)acetyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3,4-dimethylphenyl)acetyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3,4-dimethylphenyl)acetyl]-4-propionyloctahydrothieno[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): 0.8326869
• LogD (pH = 7.4): 0.8326871
• Log P: 0.83268714
• 摩尔折射率: 98.954 cm^3
• 极化性: 39.28091 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: 1.54
• LOG S: -3.27
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3