(1S,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 468554
• Molecular Formular: C22H28FN5
• Molecular Mass: 381.4896232
• Monoisotopic Mass: 381.23287414
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C22H28FN5/c1-14-19-7-17(23)4-6-20(19)26-21(14)12-28-9-16-3-5-18(28)10-27(8-16)11-22-15(2)24-13-25-22/h4,6-7,13,16,18,26H,3,5,8-12H2,1-2H3,(H,24,25)/t16-,18+/m0/s1
• InChIKey: AVEYPRQKOCBHDL-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.054891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5974472
• LogD (pH = 7.4): 1.9078827
• Log P: 2.6641092
• Molar Refractivity: 110.7302 cm^3
• Polarizability: 43.28823 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -2.83
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4