5-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 765519
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C20H24N6O/c1-13-19(24-11-21-13)10-25-7-14-2-4-16(9-25)26(8-14)20(27)15-3-5-17-18(6-15)23-12-22-17/h3,5-6,11-12,14,16H,2,4,7-10H2,1H3,(H,21,24)(H,22,23)/t14-,16+/m0/s1
• InChIKey: WKCWFDVZBHOHDQ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5015777
• LogD (pH = 7.4): 0.27923948
• Log P: 0.63207656
• Molar Refractivity: 103.7482 cm^3
• Polarizability: 40.451214 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.12
• LOG S: -3.06
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3