(1S,6R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 382353
• Molecular Formular: C15H21FN2O
• Molecular Mass: 264.3384432
• Monoisotopic Mass: 264.16379152
• SMILES: N1(Cc2c(cc(cc2)OC)F)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: COc1ccc(c(c1)F)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C15H21FN2O/c1-19-14-5-2-11(15(16)8-14)9-18-7-6-12-3-4-13(10-18)17-12/h2,5,8,12-13,17H,3-4,6-7,9-10H2,1H3/t12-,13+/m1/s1
• InChIKey: ZCFUQAZDPIVXFQ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-(2-fluoro-4-methoxybenzyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4915504
• LogD (pH = 7.4): -1.1369276
• Log P: 1.9490362
• Molar Refractivity: 73.7825 cm^3
• Polarizability: 28.820044 Å^3
• Polar Surface Area: 24.5 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: 2.13
• LOG S: -1.94
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3