(2S)-2-[(R)-{[3,5-bis(trifluoromethyl)phenyl]amino}(sulfanyl)methyl]-2-cyanoacetamide

• ChemBase编号: 4567
• 分子式: C12H9F6N3OS
• 平均质量: 357.2747792
• 单一同位素质量: 357.03705224
• SMILES: c1c(cc(cc1C(F)(F)F)N[C@@H]([C@H](C(=O)N)C#N)S)C(F)(F)F
• Canonical SMILES: S[C@H]([C@H](C(=O)N)C#N)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8-,10+/m0/s1
• InChIKey: ZTUMRSFHUOBXAC-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(R)-{[3,5-bis(trifluoromethyl)phenyl]amino}(sulfanyl)methyl]-2-cyanoacetamide
• IUPAC传统名: (2S)-2-[(R)-{[3,5-bis(trifluoromethyl)phenyl]amino}(sulfanyl)methyl]-2-cyanoacetamide
• 别名: (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE

登记号

• PubChem SID: 99443384; 160967999
• PubChem CID: 46937036

理论计算性质

JChem

• Acid pKa: 7.2900505
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.51124
• LogD (pH = 7.4): 2.6758683
• Log P: 2.5052867
• 摩尔折射率: 73.3267 cm^3
• 极化性: 25.758095 Å^3
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.57
• LOG S: -4.07
• 溶解度: 3.04e-02 g/l

详细说明

DrugBank - DB06913

Drug information: experimental