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

• ChemBase编号: 753832
• 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)COC
• Canonical SMILES: COC[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1)N
• InChI: InChI=1S/C22H25N3O4/c1-28-13-17(23)21(26)24-12-16-11-19(24)22(27)25(16)18-10-15(8-9-20(18)29-2)14-6-4-3-5-7-14/h3-10,16-17,19H,11-13,23H2,1-2H3/t16-,17+,19-/m0/s1
• InChIKey: GBTOEVGLHDCHIT-SCTDSRPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.116314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9925965
• LogD (pH = 7.4): 0.59493136
• Log P: 0.9124533
• 摩尔折射率: 107.8279 cm^3
• 极化性: 43.525238 Å^3
• 极化表面积: 85.1 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: 1
• Log P: 2.3
• LOG S: -4.05
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 6