(2S)-2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butane-1,3-dione

• ChemBase编号: 159143
• 分子式: C36H36N2O4
• 平均质量: 560.68204
• 单一同位素质量: 560.26750764
• SMILES: C(=O)([C@H](C(=O)C)[C@H](c1cc(ccc1)N(Cc1ccccc1)Cc1ccccc1)CC)N1C(=O)OC[C@H]1c1ccccc1
• Canonical SMILES: CC[C@H]([C@H](C(=O)N1C(=O)OC[C@H]1c1ccccc1)C(=O)C)c1cccc(c1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C36H36N2O4/c1-3-32(34(26(2)39)35(40)38-33(25-42-36(38)41)29-18-11-6-12-19-29)30-20-13-21-31(22-30)37(23-27-14-7-4-8-15-27)24-28-16-9-5-10-17-28/h4-22,32-34H,3,23-25H2,1-2H3/t32-,33-,34+/m0/s1
• InChIKey: OFFBHRASEZKSAB-DHWXLLNHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butane-1,3-dione
• IUPAC传统名: (2S)-2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butane-1,3-dione
• 别名: [4R-[3(2S*,3S*),4R*]]-3-[2-Acetyl-3-[3-[bis(phenylmethyl)amino]phenyl]-1-oxopentyl]-4-phenyl-2-oxazolidinone; (4R)-3-[(2S,3S)-2-Acetyl-3-[3-[bis(phenylmethyl)amino]phenyl]-1-oxopentyl]-4-phenyl-2-oxazolidinone

登记号

• CAS号: 188559-10-6
• PubChem SID: 162253278
• PubChem CID: 71312823

理论计算性质

• Acid pKa: 15.126452
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 8.044935
• LogD (pH = 7.4): 8.045782
• Log P: 8.045794
• 摩尔折射率: 164.835 cm^3
• 极化性: 63.674026 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White Foam