6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase编号: 195463
• 分子式: C26H28ClNO6
• 平均质量: 485.95662
• 单一同位素质量: 485.1605153
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)c(c2)Cl)c1ccccc1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H28ClNO6/c1-6-15(2)23(28-25(31)34-26(3,4)5)24(30)33-21-14-20-18(12-19(21)27)17(13-22(29)32-20)16-10-8-7-9-11-16/h7-15,23H,6H2,1-5H3,(H,28,31)/t15-,23+/m1/s1
• InChIKey: KHUGBWSUECKNKS-CMJOXMDJSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC传统名: 6-chloro-2-oxo-4-phenylchromen-7-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

登记号

• PubChem SID: 164251373
• PubChem CID: 1749027

理论计算性质

• Acid pKa: 12.297365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.8966594
• LogD (pH = 7.4): 5.8966546
• Log P: 5.8966594
• 摩尔折射率: 137.3617 cm^3
• 极化性: 50.104794 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

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds