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

• ChemBase编号: 540180
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-23(2,3)22(27)24-14-17-13-19(24)21(26)25(17)18-12-16(10-11-20(18)28-4)15-8-6-5-7-9-15/h5-12,17,19H,13-14H2,1-4H3/t17-,19-/m0/s1
• InChIKey: VUXUVDIALZMOFV-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.118099
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4711385
• LogD (pH = 7.4): 3.4711387
• Log P: 3.4711387
• 摩尔折射率: 107.3818 cm^3
• 极化性: 43.15905 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: 3.43
• LOG S: -4.89
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4