(1S,5R)-N-(3-cyanophenyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 692771
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: N1(C(=O)Nc2cc(C#N)ccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C16H20N4O/c1-19-9-13-5-6-15(11-19)20(10-13)16(21)18-14-4-2-3-12(7-14)8-17/h2-4,7,13,15H,5-6,9-11H2,1H3,(H,18,21)/t13-,15+/m0/s1
• InChIKey: OHKCIVJKAYLLGB-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(3-cyanophenyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(3-cyanophenyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-(3-cyanophenyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.029154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2501162
• LogD (pH = 7.4): 0.5063793
• Log P: 1.5980647
• Molar Refractivity: 82.9842 cm^3
• Polarizability: 31.132153 Å^3
• Polar Surface Area: 59.37 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: 1.71
• LOG S: -3.0
• Polar Surface Area: 59.37 Å^2
• Rotatable Bonds: 1