4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)-hexahydropyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-2-chloro-3-methylbenzonitrile

• ChemBase编号: 5716
• 分子式: C15H13ClF3N3O2
• 平均质量: 359.7308296
• 单一同位素质量: 359.06483901
• SMILES: C1N2[C@@H]([C@H](C1)O)[C@@H](O/C/2=N\c1c(c(c(cc1)C#N)Cl)C)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(c(c1Cl)C)/N=C/1\O[C@H]([C@H]2N1CC[C@@H]2O)C(F)(F)F
• InChI: InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13+/m0/s1
• InChIKey: KALFKWQLCWAXJO-RNSKTZJQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)-hexahydropyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-2-chloro-3-methylbenzonitrile
• IUPAC传统名: 4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-2-chloro-3-methylbenzonitrile
• 别名: 2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile

登记号

• PubChem SID: 160969143; 99444559
• PubChem CID: 11428356

理论计算性质

JChem

• Acid pKa: 14.434065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3026779
• LogD (pH = 7.4): 3.3485951
• Log P: 3.3492143
• 摩尔折射率: 82.5434 cm^3
• 极化性: 29.932886 Å^3
• 极化表面积: 68.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.86
• LOG S: -3.64
• 溶解度: 8.26e-02 g/l

详细说明

DrugBank - DB08088

Drug information: experimental