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

• ChemBase编号: 690862
• 分子式: C17H26N2O4S2
• 平均质量: 386.52934
• 单一同位素质量: 386.13339932
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)OCCCC)CCN([C@H]2C1)Cc1c(ccs1)C
• Canonical SMILES: CCCCOC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1sccc1C
• InChI: InChI=1S/C17H26N2O4S2/c1-3-4-8-23-17(20)19-7-6-18(10-16-13(2)5-9-24-16)14-11-25(21,22)12-15(14)19/h5,9,14-15H,3-4,6-8,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: UTNUCEZTEQQZLP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: butyl (4aR,7aS)-4-[(3-methylthiophen-2-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: butyl (4aR,7aS)-4-[(3-methylthiophen-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: butyl (4aR*,7aS*)-4-[(3-methyl-2-thienyl)methyl]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): 1.9383233
• LogD (pH = 7.4): 2.1348593
• Log P: 2.1380403
• 摩尔折射率: 97.2925 cm^3
• 极化性: 39.051037 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.07
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6