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

• ChemBase编号: 411980
• 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(C[C@@H]1C2)CCn1cncc1)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)CCn1cncc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-29-22-8-7-18(17-5-3-2-4-6-17)13-20(22)27-19-14-21(23(27)28)26(15-19)12-11-25-10-9-24-16-25/h2-10,13,16,19,21H,11-12,14-15H2,1H3/t19-,21-/m0/s1
• InChIKey: GIEIPTMYWOBZGT-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.352655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92892855
• LogD (pH = 7.4): 2.2461371
• Log P: 2.351635
• 摩尔折射率: 111.3487 cm^3
• 极化性: 44.286293 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.63
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6