(1S,4S)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 528740
• 分子式: C20H19FN2O
• 平均质量: 322.3760632
• 单一同位素质量: 322.14814146
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C1Cc3c(C1)cccc3)C2)c1c(F)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1F)CN2C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H19FN2O/c21-17-7-3-4-8-18(17)23-16-11-19(20(23)24)22(12-16)15-9-13-5-1-2-6-14(13)10-15/h1-8,15-16,19H,9-12H2/t16-,19-/m0/s1
• InChIKey: PFKDDIUNRBBSLY-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.335514
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1106032
• LogD (pH = 7.4): 2.7896864
• Log P: 3.2106457
• 摩尔折射率: 90.3726 cm^3
• 极化性: 34.684807 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.51
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2