2-{3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}-1H-1,3-benzodiazole

• ChemBase ID: 377378
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c1(nc2c([nH]1)cccc2)c1cc(C(=O)N2C[C@H]3N[C@@H](CC2)CC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1nc2c([nH]1)cccc2)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C21H22N4O/c26-21(25-11-10-16-8-9-17(13-25)22-16)15-5-3-4-14(12-15)20-23-18-6-1-2-7-19(18)24-20/h1-7,12,16-17,22H,8-11,13H2,(H,23,24)/t16-,17+/m1/s1
• InChIKey: JIZOGZWXISEVBP-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}-1H-1,3-benzodiazole
• Synonyms: 2-{3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylcarbonyl]phenyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.517954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7478256
• LogD (pH = 7.4): -0.30109438
• Log P: 2.3687508
• Molar Refractivity: 111.4441 cm^3
• Polarizability: 40.744152 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -3.9
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2