(2R,3R,6R)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 540893
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)c2c(nc(o2)CC)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H29N3O2/c1-4-19-24-15(3)22(28-19)23(27)26-13-18(16-7-5-14(2)6-8-16)21-20(26)17-9-11-25(21)12-10-17/h5-8,17-18,20-21H,4,9-13H2,1-3H3/t18-,20+,21+/m0/s1
• InChIKey: DOJGMCVNMILDGE-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.106368236
• LogD (pH = 7.4): 1.8661045
• Log P: 2.5385013
• Molar Refractivity: 109.2653 cm^3
• Polarizability: 41.79106 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -3.67
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3