methyl (2R)-1-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)pyrrolidine-2-carboxylate

• ChemBase编号: 201541
• 分子式: C24H26N2O6S
• 平均质量: 470.53804
• 单一同位素质量: 470.15115756
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(OC(C(=O)N1[C@@H](C(=O)OC)CCC1)C)c(c2)CC
• Canonical SMILES: COC(=O)[C@H]1CCCN1C(=O)C(Oc1cc2occ(c(=O)c2cc1CC)c1scc(n1)C)C
• InChI: InChI=1S/C24H26N2O6S/c1-5-15-9-16-20(31-11-17(21(16)27)22-25-13(2)12-33-22)10-19(15)32-14(3)23(28)26-8-6-7-18(26)24(29)30-4/h9-12,14,18H,5-8H2,1-4H3/t14?,18-/m1/s1
• InChIKey: CCQRSWKCKXJMMB-XPKAQORNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257451
• PubChem CID: 16399874

理论计算性质

• Acid pKa: 17.161694
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2343826
• LogD (pH = 7.4): 3.234383
• Log P: 3.234383
• 摩尔折射率: 121.4568 cm^3
• 极化性: 47.00101 Å^3
• 极化表面积: 95.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers & Rotamers
• 分类: Rare Derivatives of Natural Compounds