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

• ChemBase编号: 620028
• 分子式: C19H26N2O5S
• 平均质量: 394.48514
• 单一同位素质量: 394.15624294
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CC)CCN2C(=O)COc2cc(c(cc2)C)C)C1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H26N2O5S/c1-4-18(22)20-7-8-21(17-12-27(24,25)11-16(17)20)19(23)10-26-15-6-5-13(2)14(3)9-15/h5-6,9,16-17H,4,7-8,10-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: QVRJVVIYHFPWOY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3,4-dimethylphenoxy)acetyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3,4-dimethylphenoxy)acetyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3,4-dimethylphenoxy)acetyl]-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 16.516747
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5152507
• LogD (pH = 7.4): 0.51525086
• Log P: 0.51525086
• 摩尔折射率: 100.1942 cm^3
• 极化性: 39.991665 Å^3
• 极化表面积: 83.99 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: 1.18
• LOG S: -3.08
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4