5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 541614
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H28N4O/c1-23-14-22-19-9-17(6-8-20(19)23)21(26)25-12-16-5-7-18(13-25)24(11-16)10-15-3-2-4-15/h6,8-9,14-16,18H,2-5,7,10-13H2,1H3/t16-,18-/m1/s1
• InChIKey: ROSYKXFGEFNHQH-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.92416143
• LogD (pH = 7.4): 0.6260175
• Log P: 2.4235241
• Molar Refractivity: 103.1515 cm^3
• Polarizability: 40.68945 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.83
• LOG S: -3.33
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3