3,3,3-trifluoro-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 846947
• Molecular Formular: C13H21F3N2O3
• Molecular Mass: 310.3126496
• Monoisotopic Mass: 310.1504272
• SMILES: N1(C(=O)CC(F)(F)F)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CC(F)(F)F
• InChI: InChI=1S/C13H21F3N2O3/c14-13(15,16)5-12(20)18-7-10(11(8-18)9-19)6-17-1-3-21-4-2-17/h10-11,19H,1-9H2/t10-,11-/m1/s1
• InChIKey: DMMHXYUBVMSJEJ-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3,3,3-trifluoro-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• Synonyms: [(3R*,4R*)-4-(4-morpholinylmethyl)-1-(3,3,3-trifluoropropanoyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.865038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3354056
• LogD (pH = 7.4): -0.87593865
• Log P: -0.68222785
• Molar Refractivity: 70.764 cm^3
• Polarizability: 26.741856 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.41
• LOG S: -2.42
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5