(1S,5R)-N-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 461905
• Molecular Formular: C20H23FN4O
• Molecular Mass: 354.4212232
• Monoisotopic Mass: 354.1855896
• SMILES: N1(C(=O)Nc2ccc(F)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H23FN4O/c21-17-4-6-18(7-5-17)23-20(26)25-13-16-3-8-19(25)14-24(12-16)11-15-2-1-9-22-10-15/h1-2,4-7,9-10,16,19H,3,8,11-14H2,(H,23,26)/t16-,19+/m0/s1
• InChIKey: FFQSQPUCKFCHRN-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-(4-fluorophenyl)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.681192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.036972355
• LogD (pH = 7.4): 1.7842512
• Log P: 2.3914711
• Molar Refractivity: 99.9347 cm^3
• Polarizability: 37.65298 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -1.98
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3