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

• ChemBase ID: 526534
• Molecular Formular: C17H26ClN3O
• Molecular Mass: 323.86084
• Monoisotopic Mass: 323.17644015
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(Cl)cccc1)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1ccccc1Cl
• InChI: InChI=1S/C17H26ClN3O/c1-4-19-17(22)16-9-14(11-21(16)12(2)3)20-10-13-7-5-6-8-15(13)18/h5-8,12,14,16,20H,4,9-11H2,1-3H3,(H,19,22)/t14-,16-/m0/s1
• InChIKey: TZWWOLSAPCSLDS-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-{[(2-chlorophenyl)methyl]amino}-N-ethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-{[(2-chlorophenyl)methyl]amino}-N-ethyl-1-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(2-chlorobenzyl)amino]-N-ethyl-1-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.999562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7491796
• LogD (pH = 7.4): 1.1528873
• Log P: 2.3393497
• Molar Refractivity: 91.1613 cm^3
• Polarizability: 35.979355 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: 3.07
• LOG S: -1.69
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4