[(2S,4R,5R)-5-(2-fluorophenyl)-4-{[(1H-indol-2-ylmethyl)amino]methyl}-1-methylpyrrolidin-2-yl]methanol

• ChemBase ID: 847238
• Molecular Formular: C22H26FN3O
• Molecular Mass: 367.4597432
• Monoisotopic Mass: 367.20599069
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1[nH]c2c(c1)cccc2)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26FN3O/c1-26-18(14-27)11-16(22(26)19-7-3-4-8-20(19)23)12-24-13-17-10-15-6-2-5-9-21(15)25-17/h2-10,16,18,22,24-25,27H,11-14H2,1H3/t16-,18+,22-/m1/s1
• InChIKey: ZATRZTOFMCKPAA-TVTNDZMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R,5R)-5-(2-fluorophenyl)-4-{[(1H-indol-2-ylmethyl)amino]methyl}-1-methylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R,5R)-5-(2-fluorophenyl)-4-{[(1H-indol-2-ylmethyl)amino]methyl}-1-methylpyrrolidin-2-yl]methanol
• Synonyms: ((2S*,4R*,5R*)-5-(2-fluorophenyl)-4-{[(1H-indol-2-ylmethyl)amino]methyl}-1-methyl-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.004642
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8195971
• LogD (pH = 7.4): 0.5396105
• Log P: 2.9313598
• Molar Refractivity: 106.301 cm^3
• Polarizability: 42.464104 Å^3
• Polar Surface Area: 51.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.73
• LOG S: -3.09
• Polar Surface Area: 51.29 Å^2
• Rotatable Bonds: 6