(1S,5R)-N-(2-methylphenyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 656275
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Nc3c(C)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)Nc1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-15-6-2-3-7-18(15)23-21(27)25-13-16-9-10-17(25)14-24(12-16)20(26)19-8-4-5-11-22-19/h2-8,11,16-17H,9-10,12-14H2,1H3,(H,23,27)/t16-,17+/m0/s1
• InChIKey: GTRXXUMLOLUTMT-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(2-methylphenyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(2-methylphenyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-(2-methylphenyl)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.573768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.504621
• LogD (pH = 7.4): 2.504636
• Log P: 2.5046365
• Molar Refractivity: 104.7166 cm^3
• Polarizability: 39.23822 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -2.97
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2