(1S,5R)-6-(4-fluoro-3-methylbenzoyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 528888
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: N1(C(=O)c2cc(c(cc2)F)C)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H21FN4O2/c1-13-8-15(3-5-17(13)21)19(26)25-11-14-2-4-16(25)12-24(10-14)20(27)18-9-22-6-7-23-18/h3,5-9,14,16H,2,4,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: ZLFRGHYGIHDQHV-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(4-fluoro-3-methylbenzoyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(4-fluoro-3-methylbenzoyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(4-fluoro-3-methylbenzoyl)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3761411
• LogD (pH = 7.4): 1.3761415
• Log P: 1.3761415
• Molar Refractivity: 98.3148 cm^3
• Polarizability: 36.723263 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.36
• LOG S: -2.19
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2