(2S,4R)-4-amino-N-methyl-1-[(5-propylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 386009
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C14H23N3O2/c1-3-4-11-5-6-12(19-11)9-17-8-10(15)7-13(17)14(18)16-2/h5-6,10,13H,3-4,7-9,15H2,1-2H3,(H,16,18)/t10-,13+/m1/s1
• InChIKey: ALMASVLLXOAZTB-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-[(5-propylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-[(5-propylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-methyl-1-[(5-propyl-2-furyl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.6603944
• LogD (pH = 7.4): -1.5400988
• Log P: 0.39943272
• Molar Refractivity: 74.3315 cm^3
• Polarizability: 29.063477 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.216063
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

• Log P: 0.4
• LOG S: -1.48
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2