(2S,4R)-4-amino-1-{[3-(4-chlorophenoxy)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 441019
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1cc(Oc2ccc(Cl)cc2)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Oc1ccc(cc1)Cl)N
• InChI: InChI=1S/C19H22ClN3O2/c1-22-19(24)18-10-15(21)12-23(18)11-13-3-2-4-17(9-13)25-16-7-5-14(20)6-8-16/h2-9,15,18H,10-12,21H2,1H3,(H,22,24)/t15-,18+/m1/s1
• InChIKey: HETVRPKTWGZQAU-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{[3-(4-chlorophenoxy)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{[3-(4-chlorophenoxy)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[3-(4-chlorophenoxy)benzyl]-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.199332
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8008997
• LogD (pH = 7.4): 0.33657384
• Log P: 2.2768655
• Molar Refractivity: 98.7115 cm^3
• Polarizability: 38.931713 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.34
• LOG S: -4.68
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5