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

• ChemBase ID: 354852
• Molecular Formular: C20H26FN5O
• Molecular Mass: 371.4517432
• Monoisotopic Mass: 371.2121387
• SMILES: N1(C(=O)NCc2c(F)cccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)NCc1ccccc1F
• InChI: InChI=1S/C20H26FN5O/c1-14-19(24-13-23-14)12-25-9-15-6-7-17(11-25)26(10-15)20(27)22-8-16-4-2-3-5-18(16)21/h2-5,13,15,17H,6-12H2,1H3,(H,22,27)(H,23,24)/t15-,17+/m0/s1
• InChIKey: ZYSZTRTYXVWNIK-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9163065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9718951
• LogD (pH = 7.4): 0.7911127
• Log P: 1.2489495
• Molar Refractivity: 102.5696 cm^3
• Polarizability: 38.997646 Å^3
• Polar Surface Area: 64.26 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: 1.56
• LOG S: -3.24
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4