(3aR,5R,6S,7aS)-2-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 351467
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)C[C@@H]([C@@H](C3)O)O)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C19H23N3O4/c1-26-18-5-3-2-4-15(18)22-11-14(8-20-22)19(25)21-9-12-6-16(23)17(24)7-13(12)10-21/h2-5,8,11-13,16-17,23-24H,6-7,9-10H2,1H3/t12-,13+,16+,17-
• InChIKey: MGXZCZXLWMSCQI-GANFFNEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2989128
• LogD (pH = 7.4): 0.29891768
• Log P: 0.2989179
• Molar Refractivity: 96.6697 cm^3
• Polarizability: 37.302193 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -3.29
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 3