3-{[(9H-fluoren-9-yl)amino]methyl}pyrrolidin-3-ol

• ChemBase ID: 457364
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: C1(c2c(c3c1cccc3)cccc2)NCC1(CCNC1)O
• Canonical SMILES: OC1(CNCC1)CNC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H20N2O/c21-18(9-10-19-11-18)12-20-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17,19-21H,9-12H2
• InChIKey: HEDZJHGUBFZLRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(9H-fluoren-9-yl)amino]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(9H-fluoren-9-ylamino)methyl]pyrrolidin-3-ol
• Synonyms: 3-[(9H-fluoren-9-ylamino)methyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0235195
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.3000543
• LogD (pH = 7.4): -1.429173
• Log P: 1.8072796
• Molar Refractivity: 84.1399 cm^3
• Polarizability: 34.623856 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.85
• LOG S: -2.93
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3