[(3R,4R)-1-[4-(difluoromethoxy)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 671023
• Molecular Formular: C18H24F2N2O4
• Molecular Mass: 370.3909664
• Monoisotopic Mass: 370.1704137
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C18H24F2N2O4/c19-18(20)26-16-3-1-13(2-4-16)17(24)22-10-14(15(11-22)12-23)9-21-5-7-25-8-6-21/h1-4,14-15,18,23H,5-12H2/t14-,15-/m1/s1
• InChIKey: GBYCCQMPQLYMSZ-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[4-(difluoromethoxy)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[4-(difluoromethoxy)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[4-(difluoromethoxy)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7653648
• LogD (pH = 7.4): 0.6868481
• Log P: 0.8760706
• Molar Refractivity: 92.3472 cm^3
• Polarizability: 35.036705 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.29
• LOG S: -2.96
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6