1-{5-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase ID: 568074
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)c2cc(n[nH]2)C(=O)C)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C21H24N4O2/c1-13(26)17-11-18(23-22-17)21(27)25-12-16(14-5-3-2-4-6-14)20-19(25)15-7-9-24(20)10-8-15/h2-6,11,15-16,19-20H,7-10,12H2,1H3,(H,22,23)/t16-,19-,20-/m1/s1
• InChIKey: WKVIKQHHXHQIDH-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyrazol-3-yl}ethanone
• Synonyms: 1-(5-{[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.054918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57630706
• LogD (pH = 7.4): 0.87932396
• Log P: 0.8585324
• Molar Refractivity: 103.5738 cm^3
• Polarizability: 39.234447 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -2.19
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3