[(3aS,6aS)-2-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 611476
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H22N4O/c25-14-20-9-4-7-16(20)12-23(13-20)19-11-17(15-5-2-1-3-6-15)22-18-8-10-21-24(18)19/h1-3,5-6,8,10-11,16,25H,4,7,9,12-14H2/t16-,20+/m1/s1
• InChIKey: OIHFVBRTKYGKQI-UZLBHIALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0971603
• LogD (pH = 7.4): 3.0971982
• Log P: 3.0971987
• Molar Refractivity: 107.6755 cm^3
• Polarizability: 38.380417 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -3.76
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 3