5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine

• ChemBase ID: 687027
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)c2cnc(cc2)N)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H28N4O/c23-21-11-9-19(13-24-21)22(27)26-15-18-8-10-20(26)16-25(14-18)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,9,11,13,18,20H,4,7-8,10,12,14-16H2,(H2,23,24)/t18-,20+/m0/s1
• InChIKey: BDOVIPSAEQXSQY-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• Synonyms: 5-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55085194
• LogD (pH = 7.4): 1.2223735
• Log P: 2.6940062
• Molar Refractivity: 109.6269 cm^3
• Polarizability: 41.409927 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.33
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5