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

• ChemBase ID: 433564
• Molecular Formular: C13H23N3O2
• Molecular Mass: 253.34062
• Monoisotopic Mass: 253.17902699
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C13H23N3O2/c1-4-5-6-12(17)16-8-10(14)7-11(16)13(18)15-9(2)3/h4,9-11H,1,5-8,14H2,2-3H3,(H,15,18)/t10-,11+/m1/s1
• InChIKey: WRACOLRHCDNKBI-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(pent-4-enoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-(pent-4-enoyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-isopropyl-1-pent-4-enoylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.659958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2056894
• LogD (pH = 7.4): -2.0038996
• Log P: -0.26597694
• Molar Refractivity: 70.3649 cm^3
• Polarizability: 27.65237 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: 0.07
• LOG S: -2.42
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5