(2S,4S)-4-amino-1-[4-(diethylamino)benzoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 481455
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: N1(C(=O)c2ccc(N(CC)CC)cc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N1C[C@H](C[C@H]1C(=O)NC)N)CC
• InChI: InChI=1S/C17H26N4O2/c1-4-20(5-2)14-8-6-12(7-9-14)17(23)21-11-13(18)10-15(21)16(22)19-3/h6-9,13,15H,4-5,10-11,18H2,1-3H3,(H,19,22)/t13-,15-/m0/s1
• InChIKey: RNEVDGROEDKRCK-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[4-(diethylamino)benzoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[4-(diethylamino)benzoyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[4-(diethylamino)benzoyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.220848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6155758
• LogD (pH = 7.4): -1.3871359
• Log P: 0.3507891
• Molar Refractivity: 91.9208 cm^3
• Polarizability: 34.72331 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.26
• LOG S: -2.61
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5