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

• ChemBase ID: 684167
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c28-22(17-13-24-27-10-4-9-23-21(17)27)26-14-18(15-5-2-1-3-6-15)20-19(26)16-7-11-25(20)12-8-16/h1-6,9-10,13,16,18-20H,7-8,11-12,14H2/t18-,19-,20-/m1/s1
• InChIKey: SWKFQLMFYIJHKK-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-phenyl-5-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-phenyl-5-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-phenyl-5-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7717822
• LogD (pH = 7.4): 1.0021799
• Log P: 1.8879435
• Molar Refractivity: 117.6937 cm^3
• Polarizability: 40.73619 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: 0.3
• LOG S: -3.49
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2