(1R,5R)-3-cyclobutanecarbonyl-6-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 768423
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3nc([nH]c3)CC3CCCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H34N4O/c27-22(18-6-3-7-18)26-13-17-8-9-20(15-26)25(12-17)14-19-11-23-21(24-19)10-16-4-1-2-5-16/h11,16-18,20H,1-10,12-15H2,(H,23,24)/t17-,20-/m1/s1
• InChIKey: QLSKLUQTUZCAFA-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-cyclobutanecarbonyl-6-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-cyclobutanecarbonyl-6-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1598142
• LogD (pH = 7.4): 2.5246475
• Log P: 2.7267091
• Molar Refractivity: 106.7932 cm^3
• Polarizability: 41.87108 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.85
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5