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

• ChemBase编号: 666904
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)OCCC)CCN([C@H]2C1)Cc1c(OC)cccc1
• Canonical SMILES: CCCOC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1OC
• InChI: InChI=1S/C18H26N2O5S/c1-3-10-25-18(21)20-9-8-19(15-12-26(22,23)13-16(15)20)11-14-6-4-5-7-17(14)24-2/h4-7,15-16H,3,8-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: CXQWHHWNGCXZLY-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0692326
• LogD (pH = 7.4): 1.1089668
• Log P: 1.1094977
• 摩尔折射率: 97.2236 cm^3
• 极化性: 39.29235 Å^3
• 极化表面积: 76.15 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: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.4
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6