(3aR,7aS)-2-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 730912
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C20H23N3O3/c1-25-18-8-4-5-9-19(18)26-13-16-10-17(22-21-16)20(24)23-11-14-6-2-3-7-15(14)12-23/h2-5,8-10,14-15H,6-7,11-13H2,1H3,(H,21,22)/t14-,15+
• InChIKey: IIHUOHWMRUEBCT-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.083456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.489625
• LogD (pH = 7.4): 2.48876
• Log P: 2.4896371
• Molar Refractivity: 100.6623 cm^3
• Polarizability: 37.648163 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -3.0
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5