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

• ChemBase编号: 712186
• 分子式: C17H23ClN2O4S
• 平均质量: 386.89352
• 单一同位素质量: 386.10670591
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)OC(C)C)CCN([C@H]2C1)Cc1ccc(Cl)cc1
• Canonical SMILES: CC(OC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H23ClN2O4S/c1-12(2)24-17(21)20-8-7-19(9-13-3-5-14(18)6-4-13)15-10-25(22,23)11-16(15)20/h3-6,12,15-16H,7-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: MCSFYXXGXIPLDA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (4aR,7aS)-4-[(4-chlorophenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: isopropyl (4aR,7aS)-4-[(4-chlorophenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: isopropyl (4aR*,7aS*)-4-(4-chlorobenzyl)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): 1.7461956
• LogD (pH = 7.4): 1.7650208
• Log P: 1.7652662
• 摩尔折射率: 95.46 cm^3
• 极化性: 38.660793 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: 2.16
• LOG S: -2.86
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4