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

• ChemBase编号: 847367
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)C1(CC1)C
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)C1(C)CC1)c1ccccc1
• InChI: InChI=1S/C23H24N2O3/c1-23(10-11-23)22(27)24-14-17-13-19(24)21(26)25(17)18-12-16(8-9-20(18)28-2)15-6-4-3-5-7-15/h3-9,12,17,19H,10-11,13-14H2,1-2H3/t17-,19-/m0/s1
• InChIKey: CPWGRUUYAKLSBB-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.118088
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0074127
• LogD (pH = 7.4): 3.007413
• Log P: 3.007413
• 摩尔折射率: 105.5796 cm^3
• 极化性: 42.42579 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.6
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4