(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(pentan-3-yl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 356840
• Molecular Formular: C20H32ClN3O
• Molecular Mass: 365.94058
• Monoisotopic Mass: 365.22339034
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NC(CC)CC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCC(N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccc(c1)Cl)CC
• InChI: InChI=1S/C20H32ClN3O/c1-5-17(6-2)23-18-11-19(20(25)22-14(3)4)24(13-18)12-15-8-7-9-16(21)10-15/h7-10,14,17-19,23H,5-6,11-13H2,1-4H3,(H,22,25)/t18-,19-/m0/s1
• InChIKey: APZOAMFMHDZLHL-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(pentan-3-yl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-isopropyl-4-(pentan-3-ylamino)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(3-chlorobenzyl)-4-[(1-ethylpropyl)amino]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5475063
• LogD (pH = 7.4): 1.0638709
• Log P: 3.8009696
• Molar Refractivity: 104.6281 cm^3
• Polarizability: 41.50244 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.26
• LOG S: -2.54
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5