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

• ChemBase ID: 741780
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cnc(cc1)N
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C21H24N4O2/c22-18-5-4-15(11-23-18)21(27)25-12-17(14-2-1-3-16(26)10-14)20-19(25)13-6-8-24(20)9-7-13/h1-5,10-11,13,17,19-20,26H,6-9,12H2,(H2,22,23)/t17-,19+,20+/m0/s1
• InChIKey: OICHQMYBOVAYNL-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.458745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0307132
• LogD (pH = 7.4): 0.83346575
• Log P: 1.2879965
• Molar Refractivity: 104.816 cm^3
• Polarizability: 39.51517 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -2.54
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 2