(1S,6R)-9-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 380028
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)n[nH]c(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C19H24N4O3/c1-25-16-3-2-4-17(10-16)26-12-13-9-18(22-21-13)19(24)23-14-5-6-15(23)11-20-8-7-14/h2-4,9-10,14-15,20H,5-8,11-12H2,1H3,(H,21,22)/t14-,15+/m1/s1
• InChIKey: NIJARDJNXNFTCA-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.092562
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5871227
• LogD (pH = 7.4): 0.00966168
• Log P: 1.124782
• Molar Refractivity: 98.1639 cm^3
• Polarizability: 37.58231 Å^3
• Polar Surface Area: 79.48 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: -0.03
• LOG S: -3.08
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 5