(2R,3S,6R)-3-(4-methylphenyl)-5-(1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 479633
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1n[nH]cc1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C20H24N4O/c1-13-2-4-14(5-3-13)16-12-24(20(25)17-6-9-21-22-17)18-15-7-10-23(11-8-15)19(16)18/h2-6,9,15-16,18-19H,7-8,10-12H2,1H3,(H,21,22)/t16-,18-,19-/m1/s1
• InChIKey: SPTFYTOVYXEFJL-BHIYHBOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(4-methylphenyl)-5-(1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(4-methylphenyl)-5-(1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(4-methylphenyl)-5-(1H-pyrazol-3-ylcarbonyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.295836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18217565
• LogD (pH = 7.4): 1.590733
• Log P: 2.4116724
• Molar Refractivity: 98.3347 cm^3
• Polarizability: 37.249985 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -2.79
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2