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

• ChemBase编号: 860022
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: N1(C(=O)[C@H]2N(Cc3cn(c4c3cccc4)C)C[C@@H]1C2)c1c(F)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1F)CN2Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H20FN3O/c1-23-11-14(16-6-2-4-8-18(16)23)12-24-13-15-10-20(24)21(26)25(15)19-9-5-3-7-17(19)22/h2-9,11,15,20H,10,12-13H2,1H3/t15-,20-/m0/s1
• InChIKey: ZVNOVAIUXUYAOQ-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.334553
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0470095
• LogD (pH = 7.4): 3.0857317
• Log P: 3.144767
• 摩尔折射率: 98.621 cm^3
• 极化性: 38.847862 Å^3
• 极化表面积: 28.48 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: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.67
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3