3-[(2R,3R,6R)-5-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 517015
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(=O)c2cn(nc2)C(C)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C22H28N4O2/c1-14(2)26-12-17(11-23-26)22(28)25-13-19(16-4-3-5-18(27)10-16)21-20(25)15-6-8-24(21)9-7-15/h3-5,10-12,14-15,19-21,27H,6-9,13H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: FDUHBDRCOZJIIF-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-(1-isopropylpyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-{(3R*,3aR*,7aR*)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.457328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2072759
• LogD (pH = 7.4): 1.527817
• Log P: 1.9450176
• Molar Refractivity: 120.0298 cm^3
• Polarizability: 41.53134 Å^3
• Polar Surface Area: 61.6 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: 1.48
• LOG S: -2.66
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3