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

• ChemBase ID: 728438
• Molecular Formular: C21H25F2N3O
• Molecular Mass: 373.4395064
• Monoisotopic Mass: 373.19656888
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)Cc1cc(c(c(c1)F)OC)F
• Canonical SMILES: COc1c(F)cc(cc1F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H25F2N3O/c1-27-21-19(22)8-17(9-20(21)23)13-26-12-16-2-3-18(26)14-25(11-16)10-15-4-6-24-7-5-15/h4-9,16,18H,2-3,10-14H2,1H3/t16-,18+/m0/s1
• InChIKey: ZTGSSJTZFDRXGU-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.034972794
• LogD (pH = 7.4): 1.9852273
• Log P: 2.9663815
• Molar Refractivity: 101.8239 cm^3
• Polarizability: 39.02435 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: 2.03
• LOG S: -1.35
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5