3-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)pyrrolidin-3-ol

• ChemBase ID: 358648
• Molecular Formular: C15H20FN3O
• Molecular Mass: 277.3372032
• Monoisotopic Mass: 277.1590405
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(CC1(CCNC1)O)C
• Canonical SMILES: CN(CC1(O)CNCC1)Cc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C15H20FN3O/c1-19(10-15(20)4-5-17-9-15)8-13-7-11-6-12(16)2-3-14(11)18-13/h2-3,6-7,17-18,20H,4-5,8-10H2,1H3
• InChIKey: FWNHSPLNNVCEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)pyrrolidin-3-ol
• Synonyms: 3-{[[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino]methyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -4.193458
• LogD (pH = 7.4): -2.3282495
• Log P: 0.8935728
• Molar Refractivity: 77.254 cm^3
• Polarizability: 31.010405 Å^3
• Polar Surface Area: 51.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.007899
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 3
• Log P: 0.92
• LOG S: -1.0
• Polar Surface Area: 51.29 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3