propan-2-yl (1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase ID: 342511
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)OC(C)C)C[C@H](C1)CC2
• Canonical SMILES: CC(OC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)C
• InChI: InChI=1S/C17H23N3O3/c1-12(2)23-17(22)20-10-13-3-4-15(20)11-19(9-13)16(21)14-5-7-18-8-6-14/h5-8,12-13,15H,3-4,9-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ZKEGJBYAJOAGGR-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC Traditional name: isopropyl (1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• Synonyms: isopropyl (1S*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0874902
• LogD (pH = 7.4): 1.090304
• Log P: 1.09034
• Molar Refractivity: 85.7066 cm^3
• Polarizability: 32.995068 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.26
• LOG S: -3.05
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3