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

• ChemBase编号: 522394
• 分子式: C16H19F2N3O3S
• 平均质量: 371.4021664
• 单一同位素质量: 371.11151892
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(cc3F)F)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C16H19F2N3O3S/c17-11-5-12(18)15(19-6-11)16(22)21-4-3-20(7-10-1-2-10)13-8-25(23,24)9-14(13)21/h5-6,10,13-14H,1-4,7-9H2/t13-,14+/m1/s1
• InChIKey: AGDLPYFJOXFGAM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(3,5-difluoropyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(3,5-difluoropyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(3,5-difluoro-2-pyridinyl)carbonyl]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): -0.069875844
• LogD (pH = 7.4): 0.12917571
• Log P: 0.13240781
• 摩尔折射率: 85.768 cm^3
• 极化性: 33.768726 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: -0.41
• LOG S: -2.87
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3