(4aS,7aR)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 533181
• 分子式: C16H22N2O6S
• 平均质量: 370.42068
• 单一同位素质量: 370.11985743
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)COC)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC
• InChI: InChI=1S/C16H22N2O6S/c1-3-15(19)17-6-7-18(13-10-25(21,22)9-12(13)17)16(20)14-5-4-11(24-14)8-23-2/h4-5,12-13H,3,6-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: XTMPWXJUWUJISK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[5-(methoxymethyl)-2-furoyl]-4-propionyloctahydrothieno[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): -1.3182967
• LogD (pH = 7.4): -1.3182966
• Log P: -1.3182966
• 摩尔折射率: 88.6557 cm^3
• 极化性: 35.093033 Å^3
• 极化表面积: 97.13 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: 6
• 质子供体: 0
• Log P: -0.67
• LOG S: -2.64
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 4