1-benzyl 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl (3R)-3-{[(tert-butoxy)carbonyl]amino}butanedioate

• ChemBase编号: 211439
• 分子式: C33H33NO8
• 平均质量: 571.61702
• 单一同位素质量: 571.22061702
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(C[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C33H33NO8/c1-21-25-16-15-24(18-28(25)41-30(36)26(21)17-22-11-7-5-8-12-22)40-31(37)27(34-32(38)42-33(2,3)4)19-29(35)39-20-23-13-9-6-10-14-23/h5-16,18,27H,17,19-20H2,1-4H3,(H,34,38)/t27-/m1/s1
• InChIKey: SGFLZFYZRGXOMA-HHHXNRCGSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl (3R)-3-{[(tert-butoxy)carbonyl]amino}butanedioate
• IUPAC传统名: 1-benzyl 3-benzyl-4-methyl-2-oxochromen-7-yl (3R)-3-[(tert-butoxycarbonyl)amino]butanedioate

登记号

• PubChem SID: 164267349
• PubChem CID: 16403867

理论计算性质

• Acid pKa: 12.834821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.0292253
• LogD (pH = 7.4): 6.029224
• Log P: 6.0292253
• 摩尔折射率: 154.1598 cm^3
• 极化性: 60.404285 Å^3
• 极化表面积: 117.23 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds