(4aS,7aR)-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 474460
• 分子式: C16H22FN3O3S
• 平均质量: 355.4275832
• 单一同位素质量: 355.1365908
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCCc3ccc(F)cc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C16H22FN3O3S/c1-19-8-9-20(15-11-24(22,23)10-14(15)19)16(21)18-7-6-12-2-4-13(17)5-3-12/h2-5,14-15H,6-11H2,1H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: GACWPOIPZYURNN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-[2-(4-fluorophenyl)ethyl]-4-methylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.300527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.015096676
• LogD (pH = 7.4): 0.08854595
• Log P: 0.090041116
• 摩尔折射率: 88.409 cm^3
• 极化性: 35.074207 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.89
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3