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

• ChemBase编号: 794257
• 分子式: C18H24ClFN2O2S
• 平均质量: 386.9117632
• 单一同位素质量: 386.12310492
• SMILES: S1(=O)(=O)C[C@@H]2N(Cc3c(F)cccc3Cl)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C18H24ClFN2O2S/c1-13(2)6-7-21-8-9-22(18-12-25(23,24)11-17(18)21)10-14-15(19)4-3-5-16(14)20/h3-6,17-18H,7-12H2,1-2H3/t17-,18+/m1/s1
• InChIKey: MGHWBBBKINSEHT-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-chloro-6-fluorophenyl)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-[(2-chloro-6-fluorophenyl)methyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-chloro-6-fluorobenzyl)-4-(3-methyl-2-buten-1-yl)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): 2.167262
• LogD (pH = 7.4): 2.6386445
• Log P: 2.6496458
• 摩尔折射率: 99.7324 cm^3
• 极化性: 39.512768 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: 2.47
• LOG S: -3.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4