(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[(4-methyl-1H-imidazol-5-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 664070
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(=O)[C@H]2N(Cc3c(nc[nH]3)C)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-15-19(25-14-24-15)13-26-12-18-11-21(26)23(28)27(18)20-10-17(8-9-22(20)29-2)16-6-4-3-5-7-16/h3-10,14,18,21H,11-13H2,1-2H3,(H,24,25)/t18-,21-/m0/s1
• InChIKey: APDRMUGANCUQJG-RXVVDRJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.054901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1637976
• LogD (pH = 7.4): 2.051075
• Log P: 2.1020825
• 摩尔折射率: 111.4446 cm^3
• 极化性: 44.2883 Å^3
• 极化表面积: 61.46 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: 2.46
• LOG S: -4.13
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5