3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase编号: 182583
• 分子式: C27H30FNO6
• 平均质量: 483.5286032
• 单一同位素质量: 483.20571591
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(CC)C)cc2)c1ccc(cc1)F
• Canonical SMILES: CCC([C@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)F)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C27H30FNO6/c1-7-15(2)23(29-26(32)35-27(4,5)6)25(31)34-19-12-13-20-21(14-19)33-16(3)22(24(20)30)17-8-10-18(28)11-9-17/h8-15,23H,7H2,1-6H3,(H,29,32)/t15?,23-/m1/s1
• InChIKey: WKATXGXTDGZQAS-RYDFDWSBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC传统名: 3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

登记号

• PubChem SID: 164238493
• PubChem CID: 16395480

理论计算性质

• Acid pKa: 12.91455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.7583995
• LogD (pH = 7.4): 5.7583985
• Log P: 5.7583995
• 摩尔折射率: 129.2313 cm^3
• 极化性: 49.707146 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds