methyl 4-[(4aS,7aR)-6,6-dioxo-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]benzoate

• ChemBase编号: 378270
• 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)c3ccc(C(=O)OC)cc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C18H24N2O5S/c1-3-8-19-9-10-20(16-12-26(23,24)11-15(16)19)17(21)13-4-6-14(7-5-13)18(22)25-2/h4-7,15-16H,3,8-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: UJUDFCLQRJFBPR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4aS,7aR)-6,6-dioxo-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]benzoate
• IUPAC传统名: methyl 4-[(4aS,7aR)-6,6-dioxo-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]benzoate
• 别名: methyl 4-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.55660105
• LogD (pH = 7.4): 0.77737117
• Log P: 0.7810561
• 摩尔折射率: 97.22 cm^3
• 极化性: 38.461 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.98
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5