(1S,6R)-3-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 777963
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: n1(cncc1)c1ccc(CN2C[C@H]3N[C@@H](CC2)CC3)cc1
• Canonical SMILES: c1ncn(c1)c1ccc(cc1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C17H22N4/c1-5-17(21-10-8-18-13-21)6-2-14(1)11-20-9-7-15-3-4-16(12-20)19-15/h1-2,5-6,8,10,13,15-16,19H,3-4,7,9,11-12H2/t15-,16+/m1/s1
• InChIKey: VAKMHOSPXVVGKO-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-{[4-(imidazol-1-yl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-[4-(1H-imidazol-1-yl)benzyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1864166
• LogD (pH = 7.4): -1.4695901
• Log P: 1.7271701
• Molar Refractivity: 95.0513 cm^3
• Polarizability: 33.778862 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -1.9
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3