3-[(2R,3R,6R)-5-(6-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 355114
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cnc(cc1)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C22H25N3O2/c1-14-5-6-17(12-23-14)22(27)25-13-19(16-3-2-4-18(26)11-16)21-20(25)15-7-9-24(21)10-8-15/h2-6,11-12,15,19-21,26H,7-10,13H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: RBRUVWOLPFQGDN-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.457878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53244966
• LogD (pH = 7.4): 1.2243108
• Log P: 1.6560596
• Molar Refractivity: 104.3936 cm^3
• Polarizability: 40.13822 Å^3
• Polar Surface Area: 56.67 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: 1.52
• LOG S: -2.57
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2