(1S,5R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 617874
• Molecular Formular: C16H21FN2O2
• Molecular Mass: 292.3485432
• Monoisotopic Mass: 292.15870614
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C16H21FN2O2/c1-21-14-6-5-11(15(17)7-14)8-19-9-12-3-2-4-13(10-19)18-16(12)20/h5-7,12-13H,2-4,8-10H2,1H3,(H,18,20)/t12-,13+/m1/s1
• InChIKey: SZSLYSMIYZJFKT-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-(2-fluoro-4-methoxybenzyl)-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.332869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.420044
• LogD (pH = 7.4): 1.3155109
• Log P: 1.8782356
• Molar Refractivity: 78.5293 cm^3
• Polarizability: 30.369234 Å^3
• Polar Surface Area: 41.57 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: 1.1
• LOG S: -2.27
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3