(2S,4R)-4-amino-1-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 572207
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)CC2=C(CCC2=O)c2ccccc2)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)C(=O)CC1=C(CCC1=O)c1ccccc1)C(=O)NC(C)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)23-21(27)18-10-15(22)12-24(18)20(26)11-17-16(8-9-19(17)25)14-6-4-3-5-7-14/h3-7,13,15,18H,8-12,22H2,1-2H3,(H,23,27)/t15-,18+/m1/s1
• InChIKey: MRYSJWZBPGVPQG-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-isopropyl-1-[(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.273461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1442497
• LogD (pH = 7.4): -0.8014548
• Log P: 0.74890864
• Molar Refractivity: 103.5884 cm^3
• Polarizability: 40.341526 Å^3
• Polar Surface Area: 92.5 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: 1.24
• LOG S: -2.95
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5