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

• ChemBase ID: 519210
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2cc(O)ccc2)N2CCC3CC2)n2c(nc1)cccc2
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C23H24N4O2/c28-17-5-3-4-16(12-17)18-14-27(21-15-7-10-25(11-8-15)22(18)21)23(29)19-13-24-20-6-1-2-9-26(19)20/h1-6,9,12-13,15,18,21-22,28H,7-8,10-11,14H2/t18-,21+,22+/m0/s1
• InChIKey: GMOZFKXADLEFJC-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.458109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7781383
• LogD (pH = 7.4): 1.0101463
• Log P: 1.4480748
• Molar Refractivity: 111.7149 cm^3
• Polarizability: 42.236298 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: 2.05
• LOG S: -3.2
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 2