tert-butyl (2S)-2-[(6-{[3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-oxohexyl)carbamoyl]pyrrolidine-1-carboxylate

• ChemBase编号: 215216
• 分子式: C31H35FN2O7
• 平均质量: 566.6172032
• 单一同位素质量: 566.24282969
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CCCCCNC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)F)CCCCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H35FN2O7/c1-31(2,3)41-30(38)34-17-7-8-25(34)29(37)33-16-6-4-5-9-27(35)40-22-14-15-23-26(18-22)39-19-24(28(23)36)20-10-12-21(32)13-11-20/h10-15,18-19,25H,4-9,16-17H2,1-3H3,(H,33,37)/t25-/m0/s1
• InChIKey: ILWCPQJGXMFSJJ-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-2-[(6-{[3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-oxohexyl)carbamoyl]pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (2S)-2-[(6-{[3-(4-fluorophenyl)-4-oxochromen-7-yl]oxy}-6-oxohexyl)carbamoyl]pyrrolidine-1-carboxylate

登记号

• PubChem SID: 164271126
• PubChem CID: 16405838

理论计算性质

• 摩尔折射率: 148.9646 cm^3
• 极化性: 57.586452 Å^3
• 极化表面积: 111.24 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false
• Acid pKa: 15.044987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8064566
• LogD (pH = 7.4): 4.8064566
• Log P: 4.8064566

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds