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

• ChemBase编号: 660765
• 分子式: C24H24N4O2S
• 平均质量: 432.53796
• 单一同位素质量: 432.16199703
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(SC)cccc1)C(=O)c1cc(n2nc(cc2C)C)ccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C24H24N4O2S/c1-15-11-16(2)28(25-15)18-8-6-7-17(12-18)23(29)26-14-19-13-21(26)24(30)27(19)20-9-4-5-10-22(20)31-3/h4-12,19,21H,13-14H2,1-3H3/t19-,21-/m0/s1
• InChIKey: NWSHNFTZSMNWJC-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.133229
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.079876
• LogD (pH = 7.4): 3.0811732
• Log P: 3.0811899
• 摩尔折射率: 123.6123 cm^3
• 极化性: 47.189068 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.97
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3