(1S,4S)-5-[5-(4-methoxyphenyl)furan-2-carbonyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 842747
• 分子式: C24H22N2O4S
• 平均质量: 434.50748
• 单一同位素质量: 434.13002819
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(SC)cccc1)C(=O)c1oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1SC
• InChI: InChI=1S/C24H22N2O4S/c1-29-17-9-7-15(8-10-17)20-11-12-21(30-20)24(28)25-14-16-13-19(25)23(27)26(16)18-5-3-4-6-22(18)31-2/h3-12,16,19H,13-14H2,1-2H3/t16-,19-/m0/s1
• InChIKey: PZQBPLVCTSSBHJ-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[5-(4-methoxyphenyl)furan-2-carbonyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-[5-(4-methoxyphenyl)furan-2-carbonyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-[5-(4-methoxyphenyl)-2-furoyl]-2-[2-(methylthio)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.130834
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1342418
• LogD (pH = 7.4): 3.1342416
• Log P: 3.1342418
• 摩尔折射率: 119.3772 cm^3
• 极化性: 46.926613 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.08
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3