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

• ChemBase ID: 463899
• Molecular Formular: C16H26N2O3
• Molecular Mass: 294.38924
• Monoisotopic Mass: 294.1943427
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)Cc1cocc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1cocc1
• InChI: InChI=1S/C16H26N2O3/c19-11-15-10-18(7-13-3-6-21-12-13)9-14(15)8-17-4-1-16(20)2-5-17/h3,6,12,14-16,19-20H,1-2,4-5,7-11H2/t14-,15-/m1/s1
• InChIKey: XPJYILLOGQVXLT-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9814825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.527515
• LogD (pH = 7.4): -2.8216639
• Log P: -0.5728064
• Molar Refractivity: 82.7092 cm^3
• Polarizability: 32.12731 Å^3
• Polar Surface Area: 60.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.71
• LOG S: 0.27
• Polar Surface Area: 60.08 Å^2
• Rotatable Bonds: 5