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

• ChemBase编号: 552892
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3cc(c(cc3)C)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H26N2O3S/c1-13-4-5-15(10-14(13)2)6-7-18(21)20-9-8-19(3)16-11-24(22,23)12-17(16)20/h4-5,10,16-17H,6-9,11-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: FUBBQAYPLBZRKD-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(3,4-dimethylphenyl)propanoyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(3,4-dimethylphenyl)propanoyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(3,4-dimethylphenyl)propanoyl]-4-methyloctahydrothieno[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): 1.2377006
• LogD (pH = 7.4): 1.3482178
• Log P: 1.3498256
• 摩尔折射率: 94.6569 cm^3
• 极化性: 37.72921 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: 2.12
• LOG S: -3.57
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3