(1S,5R)-1,3,3-trimethyl-6-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-6-azabicyclo[3.2.1]octane

• ChemBase ID: 384814
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C23H27N5O3/c1-22(2)9-17-10-23(3,12-22)13-27(17)21(29)20-8-19(31-26-20)11-30-18-6-4-16(5-7-18)28-15-24-14-25-28/h4-8,14-15,17H,9-13H2,1-3H3/t17-,23-/m1/s1
• InChIKey: LXZYXGRPECSCBX-UZUQRXQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-1,3,3-trimethyl-6-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-1,3,3-trimethyl-6-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-6-azabicyclo[3.2.1]octane
• Synonyms: (1S*,5R*)-1,3,3-trimethyl-6-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.118847
• LogD (pH = 7.4): 3.1189435
• Log P: 3.1189446
• Molar Refractivity: 117.0639 cm^3
• Polarizability: 44.427513 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.56
• LOG S: -4.99
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5