[(2S,4R,5R)-5-(2-fluorophenyl)-4-({[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]amino}methyl)-1-methylpyrrolidin-2-yl]methanol

• ChemBase ID: 344961
• Molecular Formular: C23H29FN2O2
• Molecular Mass: 384.4869632
• Monoisotopic Mass: 384.2213064
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNC/C=C/c1ccc(cc1)OC)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNC/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C23H29FN2O2/c1-26-19(16-27)14-18(23(26)21-7-3-4-8-22(21)24)15-25-13-5-6-17-9-11-20(28-2)12-10-17/h3-12,18-19,23,25,27H,13-16H2,1-2H3/b6-5+/t18-,19+,23-/m1/s1
• InChIKey: KDYWRKIDHSYQIM-WMANONNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R,5R)-5-(2-fluorophenyl)-4-({[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]amino}methyl)-1-methylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R,5R)-5-(2-fluorophenyl)-4-({[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]amino}methyl)-1-methylpyrrolidin-2-yl]methanol
• Synonyms: [(2S*,4R*,5R*)-5-(2-fluorophenyl)-4-({[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]amino}methyl)-1-methyl-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3583769
• LogD (pH = 7.4): 0.92806774
• Log P: 3.3648412
• Molar Refractivity: 112.1188 cm^3
• Polarizability: 43.27834 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.18
• LOG S: -3.06
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7