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

• ChemBase ID: 420224
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)c2c(n[nH]c2)CCC)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-2-6-19-17(13-23-24-19)22(27)26-14-18(15-7-4-3-5-8-15)21-20(26)16-9-11-25(21)12-10-16/h3-5,7-8,13,16,18,20-21H,2,6,9-12,14H2,1H3,(H,23,24)/t18-,20-,21-/m1/s1
• InChIKey: QIIPWZUNWANOAR-HMXCVIKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.439151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16786098
• LogD (pH = 7.4): 1.9419372
• Log P: 2.7888753
• Molar Refractivity: 107.4849 cm^3
• Polarizability: 40.92717 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -4.43
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4