(2S,4S)-4-amino-1-[3-(2-methoxyphenyl)benzoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 606524
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)c2cc(c3c(OC)cccc3)ccc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc(c1)c1ccccc1OC)N
• InChI: InChI=1S/C20H23N3O3/c1-22-19(24)17-11-15(21)12-23(17)20(25)14-7-5-6-13(10-14)16-8-3-4-9-18(16)26-2/h3-10,15,17H,11-12,21H2,1-2H3,(H,22,24)/t15-,17-/m0/s1
• InChIKey: HSWYHXHJZPJMOA-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[3-(2-methoxyphenyl)benzoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[3-(2-methoxyphenyl)benzoyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(2'-methoxybiphenyl-3-yl)carbonyl]-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.259553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9209574
• LogD (pH = 7.4): -0.71889466
• Log P: 1.0186834
• Molar Refractivity: 99.5944 cm^3
• Polarizability: 39.681187 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.32
• LOG S: -2.81
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4