(1S,4S)-2-(2-fluorophenyl)-5-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 655820
• 分子式: C20H16F2N2O2
• 平均质量: 354.3500464
• 单一同位素质量: 354.1179842
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)C(=O)/C=C/c1cc(F)ccc1)c1c(F)cccc1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F
• InChI: InChI=1S/C20H16F2N2O2/c21-14-5-3-4-13(10-14)8-9-19(25)23-12-15-11-18(23)20(26)24(15)17-7-2-1-6-16(17)22/h1-10,15,18H,11-12H2/b9-8+/t15-,18-/m0/s1
• InChIKey: NAEZVQTXQMSRPZ-CLGUQGEQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-fluorophenyl)-5-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-fluorophenyl)-5-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-fluorophenyl)-5-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.098108
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8268838
• LogD (pH = 7.4): 2.826884
• Log P: 2.826884
• 摩尔折射率: 92.929 cm^3
• 极化性: 34.802258 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.78
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3