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

• ChemBase编号: 657075
• 分子式: C20H24FN3O2S
• 平均质量: 389.4868632
• 单一同位素质量: 389.15732624
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(c(cc3)F)C)CCN2Cc2ncccc2)C1
• Canonical SMILES: Fc1ccc(cc1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C20H24FN3O2S/c1-15-10-16(5-6-18(15)21)11-23-8-9-24(12-17-4-2-3-7-22-17)20-14-27(25,26)13-19(20)23/h2-7,10,19-20H,8-9,11-14H2,1H3/t19-,20+/m0/s1
• InChIKey: WNPYFGSFLLXWHQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-fluoro-3-methylbenzyl)-4-(2-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.459675
• LogD (pH = 7.4): 1.7800841
• Log P: 1.786049
• 摩尔折射率: 102.7841 cm^3
• 极化性: 40.94988 Å^3
• 极化表面积: 53.51 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -0.56
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4