4-{7-[(2-amino-3-phenylpropanoyl)oxy]-5-hydroxy-4-oxo-4H-chromen-3-yl}phenyl 2-amino-2-methyl-3-phenylpropanoate dihydrochloride

• ChemBase编号: 184443
• 分子式: C34H32Cl2N2O7
• 平均质量: 651.53308
• 单一同位素质量: 650.15865673
• SMILES: c1(=O)c2c(occ1c1ccc(OC(=O)C(Cc3ccccc3)(N)C)cc1)cc(cc2O)OC(=O)C(Cc1ccccc1)N.Cl.Cl
• Canonical SMILES: O=C(C(Cc1ccccc1)N)Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)OC(=O)C(Cc1ccccc1)(N)C.Cl.Cl
• InChI: InChI=1S/C34H30N2O7.2ClH/c1-34(36,19-22-10-6-3-7-11-22)33(40)43-24-14-12-23(13-15-24)26-20-41-29-18-25(17-28(37)30(29)31(26)38)42-32(39)27(35)16-21-8-4-2-5-9-21;;/h2-15,17-18,20,27,37H,16,19,35-36H2,1H3;2*1H
• InChIKey: UALCAOOOZOTYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(2-amino-3-phenylpropanoyl)oxy]-5-hydroxy-4-oxo-4H-chromen-3-yl}phenyl 2-amino-2-methyl-3-phenylpropanoate dihydrochloride
• IUPAC传统名: 4-{7-[(2-amino-3-phenylpropanoyl)oxy]-5-hydroxy-4-oxochromen-3-yl}phenyl 2-amino-2-methyl-3-phenylpropanoate dihydrochloride

登记号

• PubChem SID: 164240353
• PubChem CID: 71691859

理论计算性质

• Acid pKa: 8.139823
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.1617796
• LogD (pH = 7.4): 5.6252413
• Log P: 5.618822
• 摩尔折射率: 159.6444 cm^3
• 极化性: 62.49137 Å^3
• 极化表面积: 151.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 HCl
• 简要说明: Diastereomers & Conformers
• 分类: Rare Derivatives of Natural Compounds