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

• ChemBase编号: 355245
• 分子式: C17H22F2N2O3S
• 平均质量: 372.4299864
• 单一同位素质量: 372.13192001
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccc(c3)F)F)CCN([C@@H]2C1)CCCC
• Canonical SMILES: CCCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C17H22F2N2O3S/c1-2-3-6-20-7-8-21(16-11-25(23,24)10-15(16)20)17(22)13-9-12(18)4-5-14(13)19/h4-5,9,15-16H,2-3,6-8,10-11H2,1H3/t15-,16+/m1/s1
• InChIKey: LWBXVYOEQNVPJJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-butyl-4-(2,5-difluorobenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-butyl-4-(2,5-difluorobenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-butyl-4-(2,5-difluorobenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2562099
• LogD (pH = 7.4): 1.5032864
• Log P: 1.5075517
• 摩尔折射率: 90.2285 cm^3
• 极化性: 35.295902 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.98
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4