(1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 671825
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cnc(cc3)N)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C18H24N4O2/c19-16-7-5-13(8-20-16)17(23)21-10-14-4-6-15(11-21)22(18(14)24)9-12-2-1-3-12/h5,7-8,12,14-15H,1-4,6,9-11H2,(H2,19,20)/t14-,15+/m0/s1
• InChIKey: KBWZHSMWGAZNOB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61725545
• LogD (pH = 7.4): 0.7989744
• Log P: 0.8019131
• Molar Refractivity: 91.8745 cm^3
• Polarizability: 34.546165 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.86
• LOG S: -2.33
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3