(2S,4S)-1-benzyl-N-ethyl-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 350980
• Molecular Formular: C17H27N3O
• Molecular Mass: 289.41578
• Monoisotopic Mass: 289.2154125
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(C)C)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(C)C
• InChI: InChI=1S/C17H27N3O/c1-4-18-17(21)16-10-15(19-13(2)3)12-20(16)11-14-8-6-5-7-9-14/h5-9,13,15-16,19H,4,10-12H2,1-3H3,(H,18,21)/t15-,16-/m0/s1
• InChIKey: OLDYJOJERKPHHP-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-N-ethyl-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-N-ethyl-4-(isopropylamino)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-N-ethyl-4-(isopropylamino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.930496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.636693
• LogD (pH = 7.4): -0.77950764
• Log P: 1.7353051
• Molar Refractivity: 86.3565 cm^3
• Polarizability: 34.13061 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.18
• LOG S: -1.34
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4