1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 443046
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Fc1ccc2c(c1)c(CC(=O)N1[C@H]3CCNC[C@@H]1CC3)c([nH]2)C
• InChI: InChI=1S/C18H22FN3O/c1-11-15(16-8-12(19)2-5-17(16)21-11)9-18(23)22-13-3-4-14(22)10-20-7-6-13/h2,5,8,13-14,20-21H,3-4,6-7,9-10H2,1H3/t13-,14+/m1/s1
• InChIKey: QQRDWAAVSPCJIN-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
• Synonyms: (1S*,6R*)-9-[(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.332981
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.185536
• LogD (pH = 7.4): 0.41174453
• Log P: 1.7417918
• Molar Refractivity: 87.936 cm^3
• Polarizability: 34.788708 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.27
• LOG S: -3.44
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2