(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 709826
• 分子式: C18H27FN2O2S
• 平均质量: 354.4825832
• 单一同位素质量: 354.17772733
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(c(c(cc1)C)F)C)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C18H27FN2O2S/c1-4-7-20-8-9-21(17-12-24(22,23)11-16(17)20)10-15-6-5-13(2)18(19)14(15)3/h5-6,16-17H,4,7-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: FQKUWSPURDLVPU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-fluoro-2,4-dimethylbenzyl)-4-propyloctahydrothieno[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): 1.4647692
• LogD (pH = 7.4): 2.5275016
• Log P: 2.5905282
• 摩尔折射率: 95.1644 cm^3
• 极化性: 37.705494 Å^3
• 极化表面积: 40.62 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: 2.38
• LOG S: -2.81
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4