3-(5-methyl-1H-pyrazol-1-yl)-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase ID: 482020
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCn1nccc1C
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CCn1nccc1C
• InChI: InChI=1S/C22H28N4O/c1-16-7-11-23-26(16)14-10-20(27)25-15-19(17-5-3-2-4-6-17)22-21(25)18-8-12-24(22)13-9-18/h2-7,11,18-19,21-22H,8-10,12-15H2,1H3/t19-,21-,22-/m1/s1
• InChIKey: PGONTDFWQKDVOB-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-pyrazol-1-yl)-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC Traditional name: 3-(5-methylpyrazol-1-yl)-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• Synonyms: (2R*,3S*,6R*)-5-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9358224
• LogD (pH = 7.4): 0.8243737
• Log P: 1.8930511
• Molar Refractivity: 117.559 cm^3
• Polarizability: 41.141235 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -4.38
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4