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

• ChemBase ID: 391886
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O/c1-17-10-18(6-8-22(17)26-2)14-25-15-20-5-7-21(25)16-24(13-20)12-19-4-3-9-23-11-19/h3-4,6,8-11,20-21H,5,7,12-16H2,1-2H3/t20-,21+/m0/s1
• InChIKey: IGVYMYDCHUYUOW-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.10212863
• LogD (pH = 7.4): 2.1731038
• Log P: 3.194399
• Molar Refractivity: 106.4323 cm^3
• Polarizability: 41.49968 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: 2.45
• LOG S: -1.55
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5