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

• ChemBase编号: 852868
• 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(C(=O)OC)ccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C18H24N2O5S/c1-3-7-19-8-9-20(16-12-26(23,24)11-15(16)19)17(21)13-5-4-6-14(10-13)18(22)25-2/h4-6,10,15-16H,3,7-9,11-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: HICZLLFYRDMAEK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4aS,7aR)-6,6-dioxo-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-[(4aS,7aR)-6,6-dioxo-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]benzoate
• 别名: methyl 3-{[(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): 0.57005996
• LogD (pH = 7.4): 0.77764875
• Log P: 0.7810561
• 摩尔折射率: 97.22 cm^3
• 极化性: 38.46045 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: 1.02
• LOG S: -2.85
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5