(2S,4S)-1-[(2-chlorophenyl)methyl]-N,N-diethyl-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 337833
• Molecular Formular: C19H30ClN3O
• Molecular Mass: 351.914
• Monoisotopic Mass: 351.20774028
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(C)C)Cc1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC(C)C)CC
• InChI: InChI=1S/C19H30ClN3O/c1-5-22(6-2)19(24)18-11-16(21-14(3)4)13-23(18)12-15-9-7-8-10-17(15)20/h7-10,14,16,18,21H,5-6,11-13H2,1-4H3/t16-,18-/m0/s1
• InChIKey: BLTLYTAUFXAORR-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3391941
• LogD (pH = 7.4): 0.40758702
• Log P: 2.9198337
• Molar Refractivity: 100.8066 cm^3
• Polarizability: 39.663696 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.85
• LOG S: -1.53
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4