(1R,6S)-3-({2-[4-(1H-imidazol-1-yl)butoxy]phenyl}methyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 340347
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: N1([C@H]2CN(Cc3c(OCCCCn4cncc4)cccc3)CC[C@@H]1CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1ccccc1OCCCCn1cncc1
• InChI: InChI=1S/C22H32N4O/c1-24-20-8-9-21(24)17-26(13-10-20)16-19-6-2-3-7-22(19)27-15-5-4-12-25-14-11-23-18-25/h2-3,6-7,11,14,18,20-21H,4-5,8-10,12-13,15-17H2,1H3/t20-,21+/m0/s1
• InChIKey: BJYOJPCJNMMFDM-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-3-({2-[4-(1H-imidazol-1-yl)butoxy]phenyl}methyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1R,6S)-3-({2-[4-(imidazol-1-yl)butoxy]phenyl}methyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1R*,6S*)-3-{2-[4-(1H-imidazol-1-yl)butoxy]benzyl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.488977
• LogD (pH = 7.4): 0.27963892
• Log P: 2.6736317
• Molar Refractivity: 110.3113 cm^3
• Polarizability: 42.878765 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -2.83
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 8