(1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 569285
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H24FN3O2/c1-27-20-10-15(3-5-19(20)22)11-24-12-16-2-4-18(24)14-25(13-16)21(26)17-6-8-23-9-7-17/h3,5-10,16,18H,2,4,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: YERSLXZVYNYRKJ-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(4-fluoro-3-methoxybenzyl)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.40999517
• LogD (pH = 7.4): 1.9399703
• Log P: 2.1802754
• Molar Refractivity: 101.9366 cm^3
• Polarizability: 38.83885 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.28
• LOG S: -2.99
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4