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

• ChemBase ID: 517703
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(C(=O)c2c(onc2)C)[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)c1cnoc1C
• InChI: InChI=1S/C21H25N3O2/c1-13-3-5-15(6-4-13)18-12-24(21(25)17-11-22-26-14(17)2)19-16-7-9-23(10-8-16)20(18)19/h3-6,11,16,18-20H,7-10,12H2,1-2H3/t18-,19-,20-/m1/s1
• InChIKey: KSPJLULKLQAYBF-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(5-methyl-1,2-oxazole-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(5-methyl-1,2-oxazole-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-[(5-methyl-4-isoxazolyl)carbonyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.14714603
• LogD (pH = 7.4): 1.6126939
• Log P: 2.2857447
• Molar Refractivity: 101.611 cm^3
• Polarizability: 38.18681 Å^3
• Polar Surface Area: 49.58 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: 1.75
• LOG S: -3.26
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 2