(1R,5S)-3-(6-aminopyridine-2-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 658091
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: N1(C(=O)c2nc(N)ccc2)C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: Nc1cccc(n1)C(=O)N1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C14H18N4O2/c1-17-10-6-5-9(13(17)19)7-18(8-10)14(20)11-3-2-4-12(15)16-11/h2-4,9-10H,5-8H2,1H3,(H2,15,16)/t9-,10+/m1/s1
• InChIKey: XFIRHGSAKWLJOC-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.03824185
• LogD (pH = 7.4): -0.037393365
• Log P: -0.037382536
• Molar Refractivity: 74.9595 cm^3
• Polarizability: 27.933598 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.53
• LOG S: -2.06
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 1