[(3aS,6aS)-2-(8-fluoroquinoline-2-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 774743
• Molecular Formular: C18H19FN2O2
• Molecular Mass: 314.3540632
• Monoisotopic Mass: 314.14305608
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H19FN2O2/c19-14-5-1-3-12-6-7-15(20-16(12)14)17(23)21-9-13-4-2-8-18(13,10-21)11-22/h1,3,5-7,13,22H,2,4,8-11H2/t13-,18+/m1/s1
• InChIKey: AMYSNNHLQGFCEP-ACJLOTCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-(8-fluoroquinoline-2-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-(8-fluoroquinoline-2-carbonyl)-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-[(8-fluoro-2-quinolinyl)carbonyl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1712606
• LogD (pH = 7.4): 2.1712608
• Log P: 2.1712608
• Molar Refractivity: 84.1513 cm^3
• Polarizability: 33.335545 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -2.35
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2