4-butyl-7-methyl-2-oxo-2H-chromen-5-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase编号: 196710
• 分子式: C25H35NO6
• 平均质量: 445.5485
• 单一同位素质量: 445.24643785
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)[C@H]([C@@H](CC)C)NC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C25H35NO6/c1-8-10-11-17-14-20(27)30-18-12-15(3)13-19(21(17)18)31-23(28)22(16(4)9-2)26-24(29)32-25(5,6)7/h12-14,16,22H,8-11H2,1-7H3,(H,26,29)/t16-,22+/m1/s1
• InChIKey: IWUCBJASCQXJAP-ZHRRBRCNSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-7-methyl-2-oxo-2H-chromen-5-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC传统名: 4-butyl-7-methyl-2-oxochromen-5-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

登记号

• PubChem SID: 164252620
• PubChem CID: 1749437

理论计算性质

• Acid pKa: 13.158806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.005938
• LogD (pH = 7.4): 6.0059376
• Log P: 6.005938
• 摩尔折射率: 122.1304 cm^3
• 极化性: 47.747353 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 11
• 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