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

• ChemBase ID: 326647
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)NC(C)C)C[C@H](C1)CC2
• Canonical SMILES: CC(NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)C
• InChI: InChI=1S/C17H24N4O2/c1-12(2)19-17(23)21-10-13-5-6-15(21)11-20(9-13)16(22)14-4-3-7-18-8-14/h3-4,7-8,12-13,15H,5-6,9-11H2,1-2H3,(H,19,23)/t13-,15+/m0/s1
• InChIKey: ZGYRGLQVVLKUQY-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35624042
• LogD (pH = 7.4): 0.36111677
• Log P: 0.36117938
• Molar Refractivity: 87.6564 cm^3
• Polarizability: 33.427067 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: 0.32
• LOG S: -3.09
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2