(1R,5R)-6-(1H-imidazol-4-ylmethyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 502903
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3nc[nH]c3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C17H21N5O/c23-17(16-3-1-2-6-19-16)22-9-13-4-5-15(11-22)21(8-13)10-14-7-18-12-20-14/h1-3,6-7,12-13,15H,4-5,8-11H2,(H,18,20)/t13-,15-/m1/s1
• InChIKey: DRHGCJLSYPGRPC-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(1H-imidazol-4-ylmethyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(1H-imidazol-4-ylmethyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(1H-imidazol-4-ylmethyl)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.726411
• LogD (pH = 7.4): 0.42220184
• Log P: 0.5440968
• Molar Refractivity: 87.3176 cm^3
• Polarizability: 33.479916 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.63
• LOG S: -2.24
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3