2-methylpropyl N-{[(3S,4S)-3-hydroxy-1-(3-methylfuran-2-carbonyl)piperidin-4-yl]methyl}carbamate

• ChemBase ID: 843235
• Molecular Formular: C17H26N2O5
• Molecular Mass: 338.39874
• Monoisotopic Mass: 338.18417194
• SMILES: C(=O)(N1C[C@H]([C@H](CNC(=O)OCC(C)C)CC1)O)c1c(cco1)C
• Canonical SMILES: CC(COC(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1occc1C)C
• InChI: InChI=1S/C17H26N2O5/c1-11(2)10-24-17(22)18-8-13-4-6-19(9-14(13)20)16(21)15-12(3)5-7-23-15/h5,7,11,13-14,20H,4,6,8-10H2,1-3H3,(H,18,22)/t13-,14+/m0/s1
• InChIKey: LKTKYLQUWMMBNA-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1657789
• LogD (pH = 7.4): 1.1657788
• Log P: 1.1657789
• Molar Refractivity: 88.636 cm^3
• Polarizability: 33.937027 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: 1.44
• LOG S: -2.9
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 6