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

• ChemBase编号: 197391
• 分子式: C22H28ClNO6
• 平均质量: 437.91382
• 单一同位素质量: 437.1605153
• SMILES: c1(c2c(oc(=O)c1C)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)c(c2)Cl)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H28ClNO6/c1-11(2)8-16(24-21(27)30-22(5,6)7)20(26)29-18-10-17-14(9-15(18)23)12(3)13(4)19(25)28-17/h9-11,16H,8H2,1-7H3,(H,24,27)/t16-/m0/s1
• InChIKey: RMZANWVXPGXYFN-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253301
• PubChem CID: 1751019

理论计算性质

• Acid pKa: 12.379508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0804524
• LogD (pH = 7.4): 5.080448
• Log P: 5.0804524
• 摩尔折射率: 112.5251 cm^3
• 极化性: 44.23844 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 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