(1R,5R)-3-[2-(1H-imidazol-2-yl)benzoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 840732
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1c1[nH]ccn1)C
• InChI: InChI=1S/C22H28N4O/c1-16(2)9-12-25-13-17-7-8-18(25)15-26(14-17)22(27)20-6-4-3-5-19(20)21-23-10-11-24-21/h3-6,9-11,17-18H,7-8,12-15H2,1-2H3,(H,23,24)/t17-,18-/m1/s1
• InChIKey: VXRIWFUFLWSSQO-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-[2-(1H-imidazol-2-yl)benzoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-[2-(1H-imidazol-2-yl)benzoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-[2-(1H-imidazol-2-yl)benzoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.8644412
• Log P: 2.9559903
• Molar Refractivity: 119.9759 cm^3
• Polarizability: 42.1861 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.354502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42008504

供应商提供(Chembridge)

• Log P: 2.08
• LOG S: -3.63
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1