tert-butyl (2R)-2-[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-2-yl]pyrrolidine-1-carboxylate

• ChemBase编号: 200297
• 分子式: C24H28N2O5S
• 平均质量: 456.55452
• 单一同位素质量: 456.17189301
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)O)CC)[C@@H]1N(C(=O)OC(C)(C)C)CCC1)c1nc(cs1)C
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1scc(n1)C)[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H28N2O5S/c1-6-14-10-15-18(11-17(14)27)30-21(19(20(15)28)22-25-13(2)12-32-22)16-8-7-9-26(16)23(29)31-24(3,4)5/h10-12,16,27H,6-9H2,1-5H3/t16-/m1/s1
• InChIKey: STBOXUUMMMSPAK-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2R)-2-[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-2-yl]pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (2R)-2-[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-2-yl]pyrrolidine-1-carboxylate

登记号

• PubChem SID: 164256207
• PubChem CID: 6569439

理论计算性质

• Acid pKa: 6.677528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3615746
• LogD (pH = 7.4): 3.606656
• Log P: 4.38932
• 摩尔折射率: 122.6416 cm^3
• 极化性: 46.81729 Å^3
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds