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

• ChemBase ID: 638941
• Molecular Formular: C16H24ClN3O
• Molecular Mass: 309.83426
• Monoisotopic Mass: 309.16079008
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(Cl)ccc1)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cccc(c1)Cl
• InChI: InChI=1S/C16H24ClN3O/c1-11(2)20-10-14(8-15(20)16(21)18-3)19-9-12-5-4-6-13(17)7-12/h4-7,11,14-15,19H,8-10H2,1-3H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: KNSMDCXJEKVIDG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.051042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3654573
• LogD (pH = 7.4): 0.2732275
• Log P: 1.9825417
• Molar Refractivity: 86.4127 cm^3
• Polarizability: 34.133923 Å^3
• Polar Surface Area: 44.37 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: 2.54
• LOG S: -1.62
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4