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

• ChemBase编号: 477377
• 分子式: C19H21F2N3O2S
• 平均质量: 393.4507464
• 单一同位素质量: 393.13225437
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(cc(cc3)F)F)CCN2Cc2cnccc2)C1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C19H21F2N3O2S/c20-16-4-3-15(17(21)8-16)11-24-7-6-23(10-14-2-1-5-22-9-14)18-12-27(25,26)13-19(18)24/h1-5,8-9,18-19H,6-7,10-13H2/t18-,19+/m1/s1
• InChIKey: LBIUPFDSAAISSZ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2,4-difluorophenyl)methyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2,4-difluorophenyl)methyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,4-difluorobenzyl)-4-(3-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): 1.0690999
• LogD (pH = 7.4): 1.3292992
• Log P: 1.3338577
• 摩尔折射率: 98.4815 cm^3
• 极化性: 38.898705 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: 0.6
• LOG S: -0.27
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4