(2S,4R)-4-amino-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 347124
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: N1(C(=O)c2cc3c(OCC3)cc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc2c(c1)CCO2)N
• InChI: InChI=1S/C15H19N3O3/c1-17-14(19)12-7-11(16)8-18(12)15(20)10-2-3-13-9(6-10)4-5-21-13/h2-3,6,11-12H,4-5,7-8,16H2,1H3,(H,17,19)/t11-,12+/m1/s1
• InChIKey: ATANLAVSNGYYMK-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157868
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5282943
• LogD (pH = 7.4): -2.3262315
• Log P: -0.5886534
• Molar Refractivity: 77.7678 cm^3
• Polarizability: 29.798082 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.21
• LOG S: -1.59
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 2