(4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(4-methoxyphenyl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 791490
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3ccc(cc3)OC)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C20H28N2O4S/c1-26-17-7-4-15(5-8-17)6-9-20(23)22-11-10-21(12-16-2-3-16)18-13-27(24,25)14-19(18)22/h4-5,7-8,16,18-19H,2-3,6,9-14H2,1H3/t18-,19+/m1/s1
• InChIKey: DUQRGHUWUMTAKI-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(4-methoxyphenyl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(4-methoxyphenyl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[3-(4-methoxyphenyl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54550964
• LogD (pH = 7.4): 0.9376848
• Log P: 0.9458888
• 摩尔折射率: 102.9797 cm^3
• 极化性: 41.526672 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: 2.01
• LOG S: -3.78
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6