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

• ChemBase编号: 403569
• 分子式: C16H20N2O6S
• 平均质量: 368.4048
• 单一同位素质量: 368.10420737
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C3CC3)CCN2C(=O)c2oc(cc2)OC)C1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1
• InChI: InChI=1S/C16H20N2O6S/c1-23-14-5-4-13(24-14)16(20)18-7-6-17(15(19)10-2-3-10)11-8-25(21,22)9-12(11)18/h4-5,10-12H,2-3,6-9H2,1H3/t11-,12+/m1/s1
• InChIKey: IXIMHPWDRRZGMN-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(5-methoxyfuran-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(5-methoxyfuran-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-(5-methoxy-2-furoyl)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): -1.1031947
• LogD (pH = 7.4): -1.1031942
• Log P: -1.1031942
• 摩尔折射率: 85.6999 cm^3
• 极化性: 34.382343 Å^3
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.32
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 3