(2R,3S,6R)-5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 381074
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C23H25N5O/c1-15-3-5-16(6-4-15)18-13-28(20-17-7-11-26(12-8-17)21(18)20)22(29)19-14-27-10-2-9-24-23(27)25-19/h2-6,9-10,14,17-18,20-21H,7-8,11-13H2,1H3/t18-,20-,21-/m1/s1
• InChIKey: ABXLQLCBZYXURO-HMXCVIKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7001487
• LogD (pH = 7.4): 1.073989
• Log P: 1.9415375
• Molar Refractivity: 113.3789 cm^3
• Polarizability: 42.519806 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: 2.03
• LOG S: -3.76
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2