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

• ChemBase编号: 503620
• 分子式: C17H24ClFN2O2S
• 平均质量: 374.9010632
• 单一同位素质量: 374.12310492
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(c(cc3)Cl)F)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C17H24ClFN2O2S/c1-12(2)8-20-5-6-21(17-11-24(22,23)10-16(17)20)9-13-3-4-14(18)15(19)7-13/h3-4,7,12,16-17H,5-6,8-11H2,1-2H3/t16-,17+/m1/s1
• InChIKey: GPPFIPIVVDRESP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-chloro-3-fluorobenzyl)-4-isobutyloctahydrothieno[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): 1.2193488
• LogD (pH = 7.4): 2.4365044
• Log P: 2.532703
• 摩尔折射率: 94.3584 cm^3
• 极化性: 37.944847 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: 2.51
• LOG S: -3.07
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4