2-methylpropyl N-{[(3S,4S)-1-(furan-3-carbonyl)-3-hydroxypiperidin-4-yl]methyl}carbamate

• ChemBase ID: 476618
• Molecular Formular: C16H24N2O5
• Molecular Mass: 324.37216
• Monoisotopic Mass: 324.16852188
• SMILES: N1(C(=O)c2cocc2)C[C@H]([C@H](CNC(=O)OCC(C)C)CC1)O
• Canonical SMILES: CC(COC(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1cocc1)C
• InChI: InChI=1S/C16H24N2O5/c1-11(2)9-23-16(21)17-7-12-3-5-18(8-14(12)19)15(20)13-4-6-22-10-13/h4,6,10-12,14,19H,3,5,7-9H2,1-2H3,(H,17,21)/t12-,14+/m0/s1
• InChIKey: NEZYHJRLNNQEHK-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl N-{[(3S,4S)-1-(furan-3-carbonyl)-3-hydroxypiperidin-4-yl]methyl}carbamate
• IUPAC Traditional name: 2-methylpropyl N-{[(3S,4S)-1-(furan-3-carbonyl)-3-hydroxypiperidin-4-yl]methyl}carbamate
• Synonyms: isobutyl {[(3S*,4S*)-1-(3-furoyl)-3-hydroxypiperidin-4-yl]methyl}carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351032
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7323563
• LogD (pH = 7.4): 0.7323563
• Log P: 0.73235637
• Molar Refractivity: 83.7173 cm^3
• Polarizability: 32.180237 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -2.26
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 6