[(2R)-1-[4-(5-methylfuran-2-yl)benzoyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 680065
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)[C@@H](CO)CCC1
• Canonical SMILES: OC[C@H]1CCCN1C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C17H19NO3/c1-12-4-9-16(21-12)13-5-7-14(8-6-13)17(20)18-10-2-3-15(18)11-19/h4-9,15,19H,2-3,10-11H2,1H3/t15-/m1/s1
• InChIKey: AZSRLJXFLYKQHI-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-1-[4-(5-methylfuran-2-yl)benzoyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2R)-1-[4-(5-methylfuran-2-yl)benzoyl]pyrrolidin-2-yl]methanol
• Synonyms: {(2R)-1-[4-(5-methyl-2-furyl)benzoyl]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.953734
• LogD (pH = 7.4): 1.953734
• Log P: 1.953734
• Molar Refractivity: 81.1101 cm^3
• Polarizability: 31.83588 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.25
• LOG S: -2.35
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3