(4aS,7aR)-1-(3,5-difluoropyridine-2-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 666057
• 分子式: C17H21F2N3O3S
• 平均质量: 385.4287464
• 单一同位素质量: 385.12716899
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(cc3F)F)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncc(cc1F)F)C
• InChI: InChI=1S/C17H21F2N3O3S/c1-11(2)3-4-21-5-6-22(15-10-26(24,25)9-14(15)21)17(23)16-13(19)7-12(18)8-20-16/h3,7-8,14-15H,4-6,9-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: JMDODTOYKMQZHJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,5-difluoropyridine-2-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,5-difluoropyridine-2-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3,5-difluoro-2-pyridinyl)carbonyl]-4-(3-methyl-2-buten-1-yl)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): 0.66102463
• LogD (pH = 7.4): 0.71238095
• Log P: 0.71307665
• 摩尔折射率: 92.9442 cm^3
• 极化性: 36.036354 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.53
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3