[(3aS,6aS)-2-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 607101
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C19H23N3O3/c1-25-17-7-3-2-6-16(17)22-10-14(9-20-22)18(24)21-11-15-5-4-8-19(15,12-21)13-23/h2-3,6-7,9-10,15,23H,4-5,8,11-13H2,1H3/t15-,19+/m1/s1
• InChIKey: OCQPXIKYPVNXDD-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.413196
• LogD (pH = 7.4): 1.413201
• Log P: 1.4132011
• Molar Refractivity: 95.2105 cm^3
• Polarizability: 36.663364 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.8
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4