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

• ChemBase编号: 422705
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)[C@@H](N)C
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)[C@@H](N)C)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-13(22)20(25)23-12-16-11-18(23)21(26)24(16)17-10-15(8-9-19(17)27-2)14-6-4-3-5-7-14/h3-10,13,16,18H,11-12,22H2,1-2H3/t13-,16-,18-/m0/s1
• InChIKey: SUJXARIILBNQAG-OWQGQXMQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.116845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1341981
• LogD (pH = 7.4): 0.5553563
• Log P: 1.3162367
• 摩尔折射率: 101.533 cm^3
• 极化性: 40.996063 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.56
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4