(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 689597
• 分子式: C24H23ClN4O3
• 平均质量: 450.91742
• 单一同位素质量: 450.1458683
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)Cl)[C@@H](C2)C1)C(=O)c1cc(n2nc(cc2C)C)ccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1cccc(c1)n1nc(cc1C)C)Cl
• InChI: InChI=1S/C24H23ClN4O3/c1-14-9-15(2)29(26-14)18-6-4-5-16(10-18)23(30)27-13-19-12-21(27)24(31)28(19)20-11-17(25)7-8-22(20)32-3/h4-11,19,21H,12-13H2,1-3H3/t19-,21-/m0/s1
• InChIKey: CBMZXXCCNMOYBM-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(5-chloro-2-methoxyphenyl)-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.105531
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8980322
• LogD (pH = 7.4): 2.8993294
• Log P: 2.899346
• 摩尔折射率: 122.1214 cm^3
• 极化性: 46.70059 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -6.26
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3