(1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1-methyl-1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 772862
• Molecular Formular: C20H24FN3O
• Molecular Mass: 341.4224632
• Monoisotopic Mass: 341.19034062
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C20H24FN3O/c1-22-10-2-3-19(22)20(25)24-13-16-6-9-18(24)14-23(12-16)11-15-4-7-17(21)8-5-15/h2-5,7-8,10,16,18H,6,9,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: GEQNLOMEBYBJFJ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4030738
• LogD (pH = 7.4): 2.1541178
• Log P: 2.7791803
• Molar Refractivity: 97.1633 cm^3
• Polarizability: 36.680447 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.3
• LOG S: -2.8
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 3