(1S,5R)-6-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 680343
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C23H30N4O/c1-15-4-7-22-20(8-15)16(2)23(28-22)13-27-10-18-5-6-19(27)11-26(9-18)12-21-17(3)24-14-25-21/h4,7-8,14,18-19H,5-6,9-13H2,1-3H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: AENKRIVFQFJTJR-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1656568
• LogD (pH = 7.4): 1.1063466
• Log P: 3.09519
• Molar Refractivity: 113.3096 cm^3
• Polarizability: 44.6025 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -3.53
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4