(2R,3R,6R)-5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 430055
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1cn2c(n1)nccc2
• InChI: InChI=1S/C22H23N5O/c28-21(18-14-26-10-4-9-23-22(26)24-18)27-13-17(15-5-2-1-3-6-15)20-19(27)16-7-11-25(20)12-8-16/h1-6,9-10,14,16-17,19-20H,7-8,11-13H2/t17-,19+,20+/m0/s1
• InChIKey: QYYMAZLEHJZLDE-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1821219
• LogD (pH = 7.4): 0.5917511
• Log P: 1.4281161
• Molar Refractivity: 108.3377 cm^3
• Polarizability: 40.75571 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -3.26
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2