[(3aS,6aS)-2-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 734176
• Molecular Formular: C25H25FN2O3
• Molecular Mass: 420.4760032
• Monoisotopic Mass: 420.18492089
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1C[C@]2([C@@H](C1)CCC2)CO)c1ccc(cc1)F
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C25H25FN2O3/c26-20-5-3-16(4-6-20)24-18(11-28-12-19-2-1-7-25(19,13-28)14-29)8-17-9-22-23(31-15-30-22)10-21(17)27-24/h3-6,8-10,19,29H,1-2,7,11-15H2/t19-,25+/m1/s1
• InChIKey: OPBDRUDTICQUKQ-CLOONOSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-{[6-(4-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71933603
• LogD (pH = 7.4): 2.05998
• Log P: 4.085124
• Molar Refractivity: 114.7253 cm^3
• Polarizability: 47.262623 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -4.47
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 4