3-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase ID: 578983
• Molecular Formular: C22H32FN3O
• Molecular Mass: 373.5073832
• Monoisotopic Mass: 373.25294088
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCC(=O)NCc1c(F)cccc1)CC1CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H32FN3O/c23-21-7-2-1-6-19(21)12-24-22(27)10-11-25-13-18-8-9-20(16-25)26(15-18)14-17-4-3-5-17/h1-2,6-7,17-18,20H,3-5,8-16H2,(H,24,27)/t18-,20+/m0/s1
• InChIKey: YNKVRCXAGJOXCU-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• Synonyms: 3-[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N-(2-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.007593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2927728
• LogD (pH = 7.4): 1.0560261
• Log P: 2.8314257
• Molar Refractivity: 106.7345 cm^3
• Polarizability: 41.514526 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.44
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7