6-fluoro-2-(2-hydroxy-3-{[(1S,2S)-2-methylcyclohexyl]oxy}phenyl)-1H-indole-5-carboximidamide

• ChemBase编号: 4512
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(c(F)cc2c(c1)cc([nH]2)c1cccc(c1O)O[C@@H]1[C@H](CCCC1)C)C(=N)N
• Canonical SMILES: C[C@H]1CCCC[C@@H]1Oc1cccc(c1O)c1[nH]c2c(c1)cc(c(c2)F)C(=N)N
• InChI: InChI=1S/C22H24FN3O2/c1-12-5-2-3-7-19(12)28-20-8-4-6-14(21(20)27)18-10-13-9-15(22(24)25)16(23)11-17(13)26-18/h4,6,8-12,19,26-27H,2-3,5,7H2,1H3,(H3,24,25)/t12-,19-/m0/s1
• InChIKey: HUYQYLFFFNSAAX-BUXKBTBVSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-(2-hydroxy-3-{[(1S,2S)-2-methylcyclohexyl]oxy}phenyl)-1H-indole-5-carboximidamide
• IUPAC传统名: 6-fluoro-2-(2-hydroxy-3-{[(1S,2S)-2-methylcyclohexyl]oxy}phenyl)-1H-indole-5-carboximidamide
• 别名: 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE

登记号

• PubChem SID: 99443327; 160967944
• PubChem CID: 445849

理论计算性质

JChem

• Acid pKa: 9.779456
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.0192776
• LogD (pH = 7.4): 2.7974892
• Log P: 4.013684
• 摩尔折射率: 117.977 cm^3
• 极化性: 43.268707 Å^3
• 极化表面积: 95.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.33
• LOG S: -5.24
• 溶解度: 2.19e-03 g/l

详细说明

DrugBank - DB06856

Drug information: experimental