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

• ChemBase ID: 680696
• Molecular Formular: C23H29FN2O2
• Molecular Mass: 384.4869632
• Monoisotopic Mass: 384.2213064
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C23H29FN2O2/c1-27-21-8-4-17(5-9-21)12-25-13-19-3-7-20(16-25)26(15-19)14-18-6-10-23(28-2)22(24)11-18/h4-6,8-11,19-20H,3,7,12-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: RUXKFZKFVZNRJU-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8461357
• LogD (pH = 7.4): 2.8892832
• Log P: 3.8836808
• Molar Refractivity: 110.2276 cm^3
• Polarizability: 42.769722 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -3.9
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6