(1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 552183
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nccc3)N)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1cccnc1N
• InChI: InChI=1S/C17H24N4O/c18-16-13(2-1-7-19-16)9-20-10-14-5-6-15(11-20)21(17(14)22)8-12-3-4-12/h1-2,7,12,14-15H,3-6,8-11H2,(H2,18,19)/t14-,15+/m0/s1
• InChIKey: RAAIIWJLEHPKCU-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(2-aminopyridin-3-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2086629
• LogD (pH = 7.4): 0.5322947
• Log P: 1.0007488
• Molar Refractivity: 86.9444 cm^3
• Polarizability: 33.21344 Å^3
• Polar Surface Area: 62.46 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: 0.87
• LOG S: -2.13
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4