(1R,3S,5S)-8-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 479211
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)n[nH]c(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C19H23N3O4/c1-25-16-3-2-4-17(10-16)26-11-12-7-18(21-20-12)19(24)22-13-5-6-14(22)9-15(23)8-13/h2-4,7,10,13-15,23H,5-6,8-9,11H2,1H3,(H,20,21)/t13-,14+,15+
• InChIKey: GLRUBTFOXRUZEF-FICVDOATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.07522
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.133783
• LogD (pH = 7.4): 1.1329014
• Log P: 1.1337955
• Molar Refractivity: 96.2674 cm^3
• Polarizability: 36.699833 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.33
• LOG S: -2.83
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 5