[(3R,4R)-1-(2-fluorobenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 538295
• Molecular Formular: C17H23FN2O2
• Molecular Mass: 306.3751232
• Monoisotopic Mass: 306.17435621
• SMILES: N1(C(=O)c2c(F)cccc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccccc1F
• InChI: InChI=1S/C17H23FN2O2/c18-16-6-2-1-5-15(16)17(22)20-10-13(14(11-20)12-21)9-19-7-3-4-8-19/h1-2,5-6,13-14,21H,3-4,7-12H2/t13-,14-/m1/s1
• InChIKey: VCWDOAMMUFRDAW-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(2-fluorobenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(2-fluorobenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-(2-fluorobenzoyl)-4-(1-pyrrolidinylmethyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.476172
• LogD (pH = 7.4): -1.0991122
• Log P: 0.8739835
• Molar Refractivity: 84.558 cm^3
• Polarizability: 31.942158 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.417324
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: -0.28
• LOG S: -2.5
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1