(4aR,7aS)-1-[2-(2-chloro-4-fluoro-3-methylphenoxy)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 466663
• 分子式: C15H18ClFN2O4S
• 平均质量: 376.8308232
• 单一同位素质量: 376.06598397
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COc3c(c(c(cc3)F)C)Cl)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)COc1ccc(c(c1Cl)C)F
• InChI: InChI=1S/C15H18ClFN2O4S/c1-9-10(17)2-3-13(15(9)16)23-6-14(20)19-5-4-18-11-7-24(21,22)8-12(11)19/h2-3,11-12,18H,4-8H2,1H3/t11-,12+/m0/s1
• InChIKey: CDPZOBNOOHLKAV-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.514751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28719944
• LogD (pH = 7.4): 0.41508278
• Log P: 0.43809795
• 摩尔折射率: 85.9814 cm^3
• 极化性: 34.712685 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 0.62
• LOG S: -2.48
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3