2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 724981
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3nc4c([nH]3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N5O/c27-21(16-7-9-22-10-8-16)26-12-15-5-6-17(13-26)25(11-15)14-20-23-18-3-1-2-4-19(18)24-20/h1-4,7-10,15,17H,5-6,11-14H2,(H,23,24)/t15-,17-/m1/s1
• InChIKey: XKEYJOXMBHXJQV-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[(1R*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34924933
• LogD (pH = 7.4): 1.4786584
• Log P: 1.5546693
• Molar Refractivity: 103.4945 cm^3
• Polarizability: 40.9811 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: 1.42
• LOG S: -3.05
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3