(2S,4R)-4-amino-N-ethyl-1-[3-(4-methylphenyl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 858165
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)C)ccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1)c1ccc(cc1)C)N
• InChI: InChI=1S/C21H25N3O2/c1-3-23-20(25)19-12-18(22)13-24(19)21(26)17-6-4-5-16(11-17)15-9-7-14(2)8-10-15/h4-11,18-19H,3,12-13,22H2,1-2H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: UCCKOAPFGDBNHB-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[3-(4-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[3-(4-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-[(4'-methylbiphenyl-3-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.461324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.89305687
• LogD (pH = 7.4): 0.30900598
• Log P: 2.0465841
• Molar Refractivity: 102.921 cm^3
• Polarizability: 40.784035 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.0
• LOG S: -2.62
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4