1-{[(3R,4R)-1-(furan-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase ID: 430842
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: N1(C(=O)c2cocc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)c1cocc1
• InChI: InChI=1S/C16H24N2O4/c19-10-14-9-18(16(21)12-3-6-22-11-12)8-13(14)7-17-4-1-15(20)2-5-17/h3,6,11,13-15,19-20H,1-2,4-5,7-10H2/t13-,14-/m1/s1
• InChIKey: DSVDVQSJRPIULX-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3R,4R)-1-(furan-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-{[(3R,4R)-1-(furan-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• Synonyms: 1-{[(3R*,4R*)-1-(3-furoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2750225
• LogD (pH = 7.4): -2.584873
• Log P: -1.2162107
• Molar Refractivity: 83.0383 cm^3
• Polarizability: 31.645718 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.39
• LOG S: -1.57
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 4