(2S,4R)-4-amino-1-(2,2-diphenylacetyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 627661
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(=O)C(c1ccccc1)c1ccccc1)N)C
• InChI: InChI=1S/C22H27N3O2/c1-15(2)24-21(26)19-13-18(23)14-25(19)22(27)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18-20H,13-14,23H2,1-2H3,(H,24,26)/t18-,19+/m1/s1
• InChIKey: QJIMQXQBUFONJT-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2,2-diphenylacetyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2,2-diphenylacetyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(diphenylacetyl)-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.527058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9802412
• LogD (pH = 7.4): 0.22156116
• Log P: 1.959468
• Molar Refractivity: 105.8833 cm^3
• Polarizability: 41.55334 Å^3
• Polar Surface Area: 75.43 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: 2.27
• LOG S: -3.8
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5