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

• ChemBase编号: 445902
• 分子式: C17H18F2N2O4S
• 平均质量: 384.3976264
• 单一同位素质量: 384.09553451
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(c(cc3)F)F)CCN2C(=O)C2CC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)F)F)C1CC1
• InChI: InChI=1S/C17H18F2N2O4S/c18-12-4-3-11(7-13(12)19)17(23)21-6-5-20(16(22)10-1-2-10)14-8-26(24,25)9-15(14)21/h3-4,7,10,14-15H,1-2,5-6,8-9H2/t14-,15+/m1/s1
• InChIKey: CEPFPZYZGBHRPV-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.16
• LOG S: -3.18
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.19034272
• LogD (pH = 7.4): 0.19034319
• Log P: 0.1903432
• 摩尔折射率: 88.0253 cm^3
• 极化性: 34.38452 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4