(2S,4R)-4-cyclopropaneamido-N,N-diethyl-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 673445
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C2CC2)C1)C(=O)Cc1onc(c1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cc1onc(c1)C)NC(=O)C1CC1)CC
• InChI: InChI=1S/C19H28N4O4/c1-4-22(5-2)19(26)16-9-14(20-18(25)13-6-7-13)11-23(16)17(24)10-15-8-12(3)21-27-15/h8,13-14,16H,4-7,9-11H2,1-3H3,(H,20,25)/t14-,16+/m1/s1
• InChIKey: AEULUOVWFDSXRD-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-cyclopropaneamido-N,N-diethyl-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-cyclopropaneamido-N,N-diethyl-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(cyclopropylcarbonyl)amino]-N,N-diethyl-1-[(3-methylisoxazol-5-yl)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5388587
• LogD (pH = 7.4): -0.5388538
• Log P: -0.53885376
• Molar Refractivity: 99.1943 cm^3
• Polarizability: 37.950737 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.02
• LOG S: -2.38
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 7