1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 394538
• 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)CCCc1c[nH]nc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C22H28N4O/c27-20(8-4-5-16-13-23-24-14-16)26-15-19(17-6-2-1-3-7-17)22-21(26)18-9-11-25(22)12-10-18/h1-3,6-7,13-14,18-19,21-22H,4-5,8-12,15H2,(H,23,24)/t19-,21+,22+/m0/s1
• InChIKey: UMNVCVPSARWRMA-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-phenyl-1-[4-(1H-pyrazol-4-yl)butanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4469298
• LogD (pH = 7.4): 1.3130286
• Log P: 2.3817034
• Molar Refractivity: 106.9189 cm^3
• Polarizability: 41.219666 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.39
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5