5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyridin-2-amine

• ChemBase ID: 394217
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: N1(C(=O)c2cnc(cc2)N)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C13H18N4O/c14-12-4-1-9(7-16-12)13(18)17-10-2-3-11(17)8-15-6-5-10/h1,4,7,10-11,15H,2-3,5-6,8H2,(H2,14,16)/t10-,11+/m1/s1
• InChIKey: ZEGDNFHPKDRTPP-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyridin-2-amine
• Synonyms: 5-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2423837
• LogD (pH = 7.4): -1.4640367
• Log P: -0.13153963
• Molar Refractivity: 70.289 cm^3
• Polarizability: 26.368618 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.41
• LOG S: -1.95
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 1