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

• ChemBase ID: 706916
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: N1(C(=O)c2cnc(cc2)N)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C16H22N4O2/c1-2-7-20-13-5-3-12(16(20)22)9-19(10-13)15(21)11-4-6-14(17)18-8-11/h4,6,8,12-13H,2-3,5,7,9-10H2,1H3,(H2,17,18)/t12-,13+/m0/s1
• InChIKey: JRDPLTNNIVUBOJ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27144015
• LogD (pH = 7.4): 0.45315883
• Log P: 0.45609748
• Molar Refractivity: 84.6041 cm^3
• Polarizability: 31.595205 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: 0.46
• LOG S: -1.8
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3