3-[(2R,3R,6R)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 568329
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: N1(C(=O)c2c3n(nc2)cccc3)[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)c1cnn2c1cccc2
• InChI: InChI=1S/C23H24N4O2/c28-17-5-3-4-16(12-17)19-14-26(21-15-7-10-25(11-8-15)22(19)21)23(29)18-13-24-27-9-2-1-6-20(18)27/h1-6,9,12-13,15,19,21-22,28H,7-8,10-11,14H2/t19-,21+,22+/m0/s1
• InChIKey: DAYZCNMXPJWMAS-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-[(3R*,3aR*,7aR*)-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.029906528
• LogD (pH = 7.4): 1.7818222
• Log P: 2.2666006
• Molar Refractivity: 121.8789 cm^3
• Polarizability: 42.900593 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -2.9
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 2