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

• ChemBase编号: 428165
• 分子式: C15H19F2N3O4S
• 平均质量: 375.3908664
• 单一同位素质量: 375.10643354
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(cc3F)F)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C15H19F2N3O4S/c1-24-5-4-19-2-3-20(13-9-25(22,23)8-12(13)19)15(21)14-11(17)6-10(16)7-18-14/h6-7,12-13H,2-5,8-9H2,1H3/t12-,13+/m1/s1
• InChIKey: DOQWZAWDDMCKJP-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7393357
• LogD (pH = 7.4): -0.6957302
• Log P: -0.69514495
• 摩尔折射率: 84.8695 cm^3
• 极化性: 33.41754 Å^3
• 极化表面积: 79.81 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: -1.56
• LOG S: -1.92
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4