N-[(3R,4S)-4-(5-methylfuran-2-yl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 408545
• Molecular Formular: C16H24N2O5S
• Molecular Mass: 356.43716
• Monoisotopic Mass: 356.14059288
• SMILES: N1(C(=O)C2CCOCC2)C[C@H](c2oc(cc2)C)[C@@H](NS(=O)(=O)C)C1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)C1CCOCC1
• InChI: InChI=1S/C16H24N2O5S/c1-11-3-4-15(23-11)13-9-18(10-14(13)17-24(2,20)21)16(19)12-5-7-22-8-6-12/h3-4,12-14,17H,5-10H2,1-2H3/t13-,14-/m0/s1
• InChIKey: FEHSXPABVNRQKM-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-(5-methylfuran-2-yl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-(5-methylfuran-2-yl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3R*,4S*)-4-(5-methyl-2-furyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.855896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71873707
• LogD (pH = 7.4): -0.7200639
• Log P: -0.7187197
• Molar Refractivity: 88.4164 cm^3
• Polarizability: 35.08162 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -3.27
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 3