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

• ChemBase ID: 421962
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: N1(C(=O)c2cnc(C#N)cc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H26N4O/c24-13-21-10-9-20(14-25-21)23(28)27-16-19-8-11-22(27)17-26(15-19)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-10,14,19,22H,4,7-8,11-12,15-17H2/t19-,22+/m0/s1
• InChIKey: IQOKSIGYDHAJKF-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.09563493
• LogD (pH = 7.4): 1.7777104
• Log P: 3.1704211
• Molar Refractivity: 109.9626 cm^3
• Polarizability: 42.106625 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -4.32
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 5