(1S,5R)-6-(cyclopropylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 410708
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc[nH]c1)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C15H22N4O/c20-15-12-3-4-14(19(15)6-11-1-2-11)9-18(7-12)8-13-5-16-10-17-13/h5,10-12,14H,1-4,6-9H2,(H,16,17)/t12-,14+/m0/s1
• InChIKey: JUCSIEXRLZEDSI-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0193136
• LogD (pH = 7.4): 0.24498948
• Log P: 0.41589147
• Molar Refractivity: 76.52 cm^3
• Polarizability: 29.791376 Å^3
• Polar Surface Area: 52.23 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: 0.09
• LOG S: -2.59
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4