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

• ChemBase编号: 406351
• 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](N)CCO
• Canonical SMILES: OCC[C@@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1)N
• InChI: InChI=1S/C22H25N3O4/c1-29-20-8-7-15(14-5-3-2-4-6-14)11-18(20)25-16-12-19(22(25)28)24(13-16)21(27)17(23)9-10-26/h2-8,11,16-17,19,26H,9-10,12-13,23H2,1H3/t16-,17-,19-/m0/s1
• InChIKey: NXYVBXRCNMCODO-LNLFQRSKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.051291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8692331
• LogD (pH = 7.4): -0.1902192
• Log P: 0.32928655
• 摩尔折射率: 107.9421 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.38
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6