(4aS,7aR)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 834971
• 分子式: C19H27FN2O3S
• 平均质量: 382.4926832
• 单一同位素质量: 382.17264195
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1cc(cc(c1)C)F
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(C)cc(c1)F)C
• InChI: InChI=1S/C19H27FN2O3S/c1-13(2)6-19(23)22-5-4-21(17-11-26(24,25)12-18(17)22)10-15-7-14(3)8-16(20)9-15/h7-9,13,17-18H,4-6,10-12H2,1-3H3/t17-,18+/m0/s1
• InChIKey: IUKPBPLIBBDTLU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-fluoro-5-methylbenzyl)-4-(3-methylbutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8096927
• LogD (pH = 7.4): 1.8561685
• Log P: 1.8567944
• 摩尔折射率: 98.8983 cm^3
• 极化性: 39.336296 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.12
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4