4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one

• ChemBase ID: 495535
• Molecular Formular: C20H29FN2O2
• Molecular Mass: 348.4548632
• Monoisotopic Mass: 348.2213064
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O2/c21-19-8-6-16(7-9-19)4-3-5-20(25)23-13-17(18(14-23)15-24)12-22-10-1-2-11-22/h6-9,17-18,24H,1-5,10-15H2/t17-,18-/m1/s1
• InChIKey: DWFGETJVSGQBGS-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
• Synonyms: [(3R*,4R*)-1-[4-(4-fluorophenyl)butanoyl]-4-(1-pyrrolidinylmethyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6255515
• LogD (pH = 7.4): -0.2941619
• Log P: 1.7432863
• Molar Refractivity: 97.8114 cm^3
• Polarizability: 37.663696 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.5
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7