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

• ChemBase编号: 375538
• 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)OCCC)CCN([C@H]2C1)Cc1c(CC)cccc1
• Canonical SMILES: CCCOC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1CC
• InChI: InChI=1S/C19H28N2O4S/c1-3-11-25-19(22)21-10-9-20(17-13-26(23,24)14-18(17)21)12-16-8-6-5-7-15(16)4-2/h5-8,17-18H,3-4,9-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: IPWRMFSXWDWRTH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: propyl (4aR,7aS)-4-[(2-ethylphenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: propyl (4aR,7aS)-4-[(2-ethylphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: propyl (4aR*,7aS*)-4-(2-ethylbenzyl)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): 2.0290475
• LogD (pH = 7.4): 2.222049
• Log P: 2.225159
• 摩尔折射率: 100.4026 cm^3
• 极化性: 40.349743 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: 2.74
• LOG S: -3.31
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6