(2S)-1-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetyl)pyrrolidine-2-carboxamide

• ChemBase编号: 197677
• 分子式: C24H22N2O8
• 平均质量: 466.44008
• 单一同位素质量: 466.13761567
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2O)OCC(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)COc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H22N2O8/c25-24(30)16-2-1-5-26(16)21(28)12-33-14-9-17(27)22-20(10-14)34-11-15(23(22)29)13-3-4-18-19(8-13)32-7-6-31-18/h3-4,8-11,16,27H,1-2,5-7,12H2,(H2,25,30)/t16-/m0/s1
• InChIKey: DJGBAPQBFDDINH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxy}acetyl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164253587
• PubChem CID: 5541316

理论计算性质

• Acid pKa: 8.516177
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.4462367
• LogD (pH = 7.4): 1.4148958
• Log P: 1.4466516
• 摩尔折射率: 118.035 cm^3
• 极化性: 45.558437 Å^3
• 极化表面积: 137.62 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

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