(2R,3R,6R)-5-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 702721
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: N1(c2c3c(nc(n2)C)onc3C)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C22H25N5O/c1-13-18-21(23-14(2)24-22(18)28-25-13)27-12-17(15-6-4-3-5-7-15)20-19(27)16-8-10-26(20)11-9-16/h3-7,16-17,19-20H,8-12H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: ANYOSRUZIOMQGN-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.24246441
• LogD (pH = 7.4): 1.9356931
• Log P: 3.4451776
• Molar Refractivity: 109.4509 cm^3
• Polarizability: 41.479378 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.92
• LOG S: -2.57
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 2