(1S,6R)-9-(2-aminopyridine-4-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 416891
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: N1(C(=O)c2cc(ncc2)N)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: Nc1nccc(c1)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C14H18N4O2/c1-17-8-11-3-2-10(7-13(17)19)18(11)14(20)9-4-5-16-12(15)6-9/h4-6,10-11H,2-3,7-8H2,1H3,(H2,15,16)/t10-,11+/m1/s1
• InChIKey: ZZIQWSQKZYDHGK-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(2-aminopyridine-4-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(2-aminopyridine-4-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(2-aminoisonicotinoyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58928925
• LogD (pH = 7.4): -0.4734049
• Log P: -0.4716904
• Molar Refractivity: 75.0988 cm^3
• Polarizability: 27.92826 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: -0.91
• LOG S: -1.73
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 1