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

• ChemBase编号: 848387
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)[C@H](N)C(C)C
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)[C@@H](C(C)C)N)c1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-14(2)21(24)23(28)25-13-17-12-19(25)22(27)26(17)18-11-16(9-10-20(18)29-3)15-7-5-4-6-8-15/h4-11,14,17,19,21H,12-13,24H2,1-3H3/t17-,19-,21+/m0/s1
• InChIKey: ITZPEEPPNSTKRZ-HFSMHLIXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[(2R)-2-amino-3-methylbutanoyl]-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-methylbutanoyl]-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-valyl-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.116834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3357775
• LogD (pH = 7.4): 1.3369386
• Log P: 2.203732
• 摩尔折射率: 110.5286 cm^3
• 极化性: 44.68375 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.51
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5