(2S,4R)-4-(6-methyl-4-oxo-4H-pyran-2-amido)-1-[(2E)-2-methylbut-2-en-1-yl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 760937
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2cc(=O)cc(o2)C)C1)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1C[C@@H](C[C@H]1C(=O)NC(C)C)NC(=O)c1cc(=O)cc(o1)C)\C
• InChI: InChI=1S/C20H29N3O4/c1-6-13(4)10-23-11-15(8-17(23)19(25)21-12(2)3)22-20(26)18-9-16(24)7-14(5)27-18/h6-7,9,12,15,17H,8,10-11H2,1-5H3,(H,21,25)(H,22,26)/b13-6+/t15-,17+/m1/s1
• InChIKey: NPVOVEAEVFYVFO-PNWPSHNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(6-methyl-4-oxo-4H-pyran-2-amido)-1-[(2E)-2-methylbut-2-en-1-yl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-isopropyl-4-(6-methyl-4-oxopyran-2-amido)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-isopropyl-1-[(2E)-2-methylbut-2-en-1-yl]-4-{[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088279
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.27126557
• LogD (pH = 7.4): 1.0194687
• Log P: 1.0457608
• Molar Refractivity: 107.1989 cm^3
• Polarizability: 40.10792 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -2.49
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 6