(4aR,7aS)-1-butanoyl-4-(3-methoxybenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 413692
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(OC)ccc3)CCN([C@@H]2C1)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C18H24N2O5S/c1-3-5-17(21)19-8-9-20(16-12-26(23,24)11-15(16)19)18(22)13-6-4-7-14(10-13)25-2/h4,6-7,10,15-16H,3,5,8-9,11-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: QVOYMZPTQSTEHQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-butanoyl-4-(3-methoxybenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-butanoyl-4-(3-methoxybenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-butyryl-4-(3-methoxybenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11257601
• LogD (pH = 7.4): 0.11257634
• Log P: 0.11257635
• 摩尔折射率: 95.8844 cm^3
• 极化性: 38.099056 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: 0.72
• LOG S: -2.59
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4