(1S,4S)-5-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 477559
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)[C@@H]([C@@H](O)C)N
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)[C@@H]([C@@H](O)C)N)c1ccccc1
• InChI: InChI=1S/C22H25N3O4/c1-13(26)20(23)22(28)24-12-16-11-18(24)21(27)25(16)17-10-15(8-9-19(17)29-2)14-6-4-3-5-7-14/h3-10,13,16,18,20,26H,11-12,23H2,1-2H3/t13-,16-,18-,20+/m0/s1
• InChIKey: ZEIOXMYOQVRAIB-JQIPDMGMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S,4S)-2-(4-methoxy-3-biphenylyl)-5-D-threonyl-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.5631695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3820317
• LogD (pH = 7.4): 0.26547515
• Log P: 0.6859018
• 摩尔折射率: 107.4955 cm^3
• 极化性: 43.452427 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.79
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5