(1S,5R)-6-(cyclobutylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 650865
• Molecular Formular: C16H26N4
• Molecular Mass: 274.40444
• Monoisotopic Mass: 274.21574685
• SMILES: N1([C@H]2CN(Cc3nc[nH]c3)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: C1CC(C1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C16H26N4/c1-2-13(3-1)8-20-9-14-4-5-16(20)11-19(7-14)10-15-6-17-12-18-15/h6,12-14,16H,1-5,7-11H2,(H,17,18)/t14-,16+/m0/s1
• InChIKey: XWZNFUBAVWWDID-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3061745
• LogD (pH = 7.4): 0.032569256
• Log P: 1.5199962
• Molar Refractivity: 81.4478 cm^3
• Polarizability: 31.95309 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.17
• LOG S: -1.19
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4