1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea

• ChemBase编号: 5098
• 分子式: C18H17BrFN3O3
• 平均质量: 422.2482832
• 单一同位素质量: 421.04373164
• SMILES: Brc1cnc(cc1)NC(=O)N[C@H]1C[C@H]1c1c(F)ccc(c1O)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(c(c1O)[C@@H]1C[C@@H]1NC(=O)Nc1ccc(cn1)Br)F
• InChI: InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1
• InChIKey: VRAJWAGCJIXJHQ-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea
• IUPAC传统名: 1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea
• 别名: 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA

登记号

• PubChem SID: 160968528; 99443922
• PubChem CID: 445332

理论计算性质

JChem

• Acid pKa: 8.935404
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.9579496
• LogD (pH = 7.4): 3.945912
• Log P: 3.9582858
• 摩尔折射率: 99.2786 cm^3
• 极化性: 36.813988 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.86
• LOG S: -4.16
• 溶解度: 2.94e-02 g/l

详细说明

DrugBank - DB07451

Drug information: experimental