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

• ChemBase编号: 600170
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)C(N)(C)C
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)C(N)(C)C)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-22(2,23)21(27)24-13-16-12-18(24)20(26)25(16)17-11-15(9-10-19(17)28-3)14-7-5-4-6-8-14/h4-11,16,18H,12-13,23H2,1-3H3/t16-,18-/m0/s1
• InChIKey: DLMGUXWNFVWPQV-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.116498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8732291
• LogD (pH = 7.4): 0.77006865
• Log P: 1.7490027
• 摩尔折射率: 106.2463 cm^3
• 极化性: 42.83978 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: 2.33
• LOG S: -3.96
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4