(3S,4S)-1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 865459
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: n1(ncc(c1)CN1C[C@@H]([C@H](C1)O)N1CCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C18H23FN4O/c19-15-4-3-5-16(8-15)23-11-14(9-20-23)10-21-12-17(18(24)13-21)22-6-1-2-7-22/h3-5,8-9,11,17-18,24H,1-2,6-7,10,12-13H2/t17-,18-/m0/s1
• InChIKey: YJFRQVDTSRGSAD-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.497645
• LogD (pH = 7.4): 0.026127227
• Log P: 1.8255122
• Molar Refractivity: 92.4026 cm^3
• Polarizability: 35.842583 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -1.36
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4