(1S,4S)-2-(2,5-dimethoxyphenyl)-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 737187
• 分子式: C24H23N3O5
• 平均质量: 433.45652
• 单一同位素质量: 433.16377085
• SMILES: N1(C(=O)c2c(noc2C)c2ccccc2)[C@@H]2C(=O)N(c3cc(ccc3OC)OC)[C@@H](C2)C1
• Canonical SMILES: COc1ccc(c(c1)N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)c1c(C)onc1c1ccccc1)OC
• InChI: InChI=1S/C24H23N3O5/c1-14-21(22(25-32-14)15-7-5-4-6-8-15)24(29)26-13-16-11-19(26)23(28)27(16)18-12-17(30-2)9-10-20(18)31-3/h4-10,12,16,19H,11,13H2,1-3H3/t16-,19-/m0/s1
• InChIKey: SCMNQYQXSZKVOI-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2,5-dimethoxyphenyl)-5-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.103608
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3180616
• LogD (pH = 7.4): 2.3180625
• Log P: 2.3180625
• 摩尔折射率: 117.0328 cm^3
• 极化性: 45.45637 Å^3
• 极化表面积: 85.11 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: 6
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.55
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 3