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

• ChemBase ID: 540496
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C16H27N3O2/c1-4-5-13-6-7-14(21-13)10-19-9-12(17)8-15(19)16(20)18-11(2)3/h6-7,11-12,15H,4-5,8-10,17H2,1-3H3,(H,18,20)/t12-,15+/m1/s1
• InChIKey: XOKPGFVNVFLGCK-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.131031
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8992912
• LogD (pH = 7.4): -0.7672063
• Log P: 1.1728157
• Molar Refractivity: 83.4989 cm^3
• Polarizability: 32.743504 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.43
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 6