(4aR,7aS)-1-(cyclopropylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 424631
• 分子式: C18H23F3N2O2S
• 平均质量: 388.4476296
• 单一同位素质量: 388.14323365
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(C(F)(F)F)ccc3)CCN2CC2CC2)C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cccc(c1)C(F)(F)F)CC1CC1
• InChI: InChI=1S/C18H23F3N2O2S/c19-18(20,21)15-3-1-2-14(8-15)10-23-7-6-22(9-13-4-5-13)16-11-26(24,25)12-17(16)23/h1-3,8,13,16-17H,4-7,9-12H2/t16-,17+/m1/s1
• InChIKey: OOXGARFGRIMOIR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)benzyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9908381
• LogD (pH = 7.4): 2.123753
• Log P: 2.200079
• 摩尔折射率: 93.5087 cm^3
• 极化性: 36.69285 Å^3
• 极化表面积: 40.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.58
• 极化表面积: 40.62 Å^2