(2S,4R)-1-(1-ethylpiperidin-4-yl)-4-(furan-3-amido)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 543438
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2cocc2)C1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NC(=O)c1cocc1
• InChI: InChI=1S/C18H28N4O3/c1-3-21-7-4-15(5-8-21)22-11-14(10-16(22)18(24)19-2)20-17(23)13-6-9-25-12-13/h6,9,12,14-16H,3-5,7-8,10-11H2,1-2H3,(H,19,24)(H,20,23)/t14-,16+/m1/s1
• InChIKey: YJJZRWBVYPJZDV-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(1-ethylpiperidin-4-yl)-4-(furan-3-amido)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(1-ethylpiperidin-4-yl)-4-(furan-3-amido)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(1-ethylpiperidin-4-yl)-4-(3-furoylamino)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.100921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0092154
• LogD (pH = 7.4): -2.2276816
• Log P: -0.3550588
• Molar Refractivity: 95.8807 cm^3
• Polarizability: 36.800095 Å^3
• Polar Surface Area: 77.82 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: -0.08
• LOG S: -2.98
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 5