(1R,5R)-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 564732
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3c(cc(c(c3)OC)OC)F)C[C@H](C1)CC2
• Canonical SMILES: COc1cc(CN2C[C@H]3CC[C@@H]2CN(C3)c2ncccn2)c(cc1OC)F
• InChI: InChI=1S/C20H25FN4O2/c1-26-18-8-15(17(21)9-19(18)27-2)12-24-10-14-4-5-16(24)13-25(11-14)20-22-6-3-7-23-20/h3,6-9,14,16H,4-5,10-13H2,1-2H3/t14-,16-/m1/s1
• InChIKey: VTTBWHAWXDZYFA-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(2-fluoro-4,5-dimethoxybenzyl)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.79469377
• LogD (pH = 7.4): 2.440301
• Log P: 2.8056035
• Molar Refractivity: 102.7238 cm^3
• Polarizability: 38.78419 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.16
• LOG S: -3.61
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 5