(1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 722396
• Molecular Formular: C21H25F2N3O
• Molecular Mass: 373.4395064
• Monoisotopic Mass: 373.19656888
• SMILES: c1(CN2[C@H]3CN(C[C@@H](C2)CC3)Cc2ncccc2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)F)F
• InChI: InChI=1S/C21H25F2N3O/c1-27-20-8-7-19(22)21(23)18(20)14-26-11-15-5-6-17(26)13-25(10-15)12-16-4-2-3-9-24-16/h2-4,7-9,15,17H,5-6,10-14H2,1H3/t15-,17+/m0/s1
• InChIKey: YCZFJPOMECXABO-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2,3-difluoro-6-methoxybenzyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6653171
• LogD (pH = 7.4): 2.4860842
• Log P: 3.0478535
• Molar Refractivity: 101.3017 cm^3
• Polarizability: 39.02253 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -1.43
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5