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

• ChemBase编号: 387874
• 分子式: C23H18F2N2O4
• 平均质量: 424.3968264
• 单一同位素质量: 424.12346351
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1cc(c(cc1)F)F)C(=O)c1oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1ccc(c(c1)F)F
• InChI: InChI=1S/C23H18F2N2O4/c1-30-16-5-2-13(3-6-16)20-8-9-21(31-20)23(29)26-12-15-11-19(26)22(28)27(15)14-4-7-17(24)18(25)10-14/h2-10,15,19H,11-12H2,1H3/t15-,19-/m0/s1
• InChIKey: HAUPFFQUGYIGQM-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.149452
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7914286
• LogD (pH = 7.4): 2.7914283
• Log P: 2.7914286
• 摩尔折射率: 107.0511 cm^3
• 极化性: 41.428024 Å^3
• 极化表面积: 62.99 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: 4.76
• LOG S: -5.15
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3