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

• ChemBase编号: 328935
• 分子式: C20H29FN2O2S
• 平均质量: 380.5198632
• 单一同位素质量: 380.1933774
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1c(c(c(cc1)C)F)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1C)F)C)C
• InChI: InChI=1S/C20H29FN2O2S/c1-14(2)7-8-22-9-10-23(19-13-26(24,25)12-18(19)22)11-17-6-5-15(3)20(21)16(17)4/h5-7,18-19H,8-13H2,1-4H3/t18-,19+/m1/s1
• InChIKey: CEVOISFILQSCMB-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-4-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-fluoro-2,4-dimethylbenzyl)-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 摩尔折射率: 105.01 cm^3
• 极化性: 41.13799 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2809086
• LogD (pH = 7.4): 3.044925
• Log P: 3.072444

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.73