propan-2-yl (4aR,7aS)-4-[(2,5-dimethylphenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase编号: 489736
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)OC(C)C)CCN([C@H]2C1)Cc1c(ccc(c1)C)C
• Canonical SMILES: CC(OC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(C)ccc1C)C
• InChI: InChI=1S/C19H28N2O4S/c1-13(2)25-19(22)21-8-7-20(17-11-26(23,24)12-18(17)21)10-16-9-14(3)5-6-15(16)4/h5-6,9,13,17-18H,7-8,10-12H2,1-4H3/t17-,18+/m0/s1
• InChIKey: UUEFDZCTDCFWSN-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (4aR,7aS)-4-[(2,5-dimethylphenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: isopropyl (4aR,7aS)-4-[(2,5-dimethylphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: isopropyl (4aR*,7aS*)-4-(2,5-dimethylbenzyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9739968
• LogD (pH = 7.4): 2.1845944
• Log P: 2.1880643
• 摩尔折射率: 100.7376 cm^3
• 极化性: 40.27455 Å^3
• 极化表面积: 66.92 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: 2.48
• LOG S: -3.08
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4