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

• ChemBase ID: 794603
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1nc(ccc1)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H27N3O/c1-15-4-2-6-18(23-15)13-25-14-20(17-5-3-7-19(26)12-17)22-21(25)16-8-10-24(22)11-9-16/h2-7,12,16,20-22,26H,8-11,13-14H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: ZJOOCXZALJWCON-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.079456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85868245
• LogD (pH = 7.4): 0.7995873
• Log P: 2.1917012
• Molar Refractivity: 103.5423 cm^3
• Polarizability: 40.612144 Å^3
• Polar Surface Area: 39.6 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: 1.91
• LOG S: -0.49
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3