N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 622046
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H31N3O3/c1-21(2)15-4-3-14(18(21)11-15)5-8-22-20(26)19-12-17(27-23-19)13-24-9-6-16(25)7-10-24/h3,12,15-16,18,25H,4-11,13H2,1-2H3,(H,22,26)/t15-,18-/m0/s1
• InChIKey: LERLSDPCZKBZKI-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.21268
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07887177
• LogD (pH = 7.4): 1.1933942
• Log P: 1.3055439
• Molar Refractivity: 106.2383 cm^3
• Polarizability: 40.188778 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.22
• LOG S: -2.96
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6