(1R,5S)-3-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 633011
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C1(=O)[C@H]2CN(C[C@@H](N1)CC2)Cc1ccc(cc1)OCCCn1cncc1
• Canonical SMILES: O=C1N[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OCCCn1ccnc1
• InChI: InChI=1S/C20H26N4O2/c25-20-17-4-5-18(22-20)14-24(13-17)12-16-2-6-19(7-3-16)26-11-1-9-23-10-8-21-15-23/h2-3,6-8,10,15,17-18H,1,4-5,9,11-14H2,(H,22,25)/t17-,18+/m1/s1
• InChIKey: BPDFJABRSFMVIB-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1R,5S)-3-({4-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1R*,5S*)-3-{4-[3-(1H-imidazol-1-yl)propoxy]benzyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.09145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8977679
• LogD (pH = 7.4): 0.34043625
• Log P: 1.2578516
• Molar Refractivity: 100.5178 cm^3
• Polarizability: 38.863956 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.34
• LOG S: -3.38
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7