1-({3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol

• ChemBase ID: 506097
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C20H31N3O3/c1-19(2)9-14-10-20(3,12-19)13-23(14)18(25)17-8-16(26-21-17)11-22-6-4-15(24)5-7-22/h8,14-15,24H,4-7,9-13H2,1-3H3/t14-,20-/m1/s1
• InChIKey: UYGBUOXOXKJYCM-JLTOFOAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• IUPAC Traditional name: 1-({3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• Synonyms: 1-[(3-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}isoxazol-5-yl)methyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.028815558
• LogD (pH = 7.4): 1.3003793
• Log P: 1.4123003
• Molar Refractivity: 100.7193 cm^3
• Polarizability: 38.596592 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -3.08
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3