(2S,4R)-4-amino-1-[3-(prop-2-en-1-yloxy)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 819118
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C18H25N3O3/c1-4-8-24-15-7-5-6-13(9-15)18(23)21-11-14(19)10-16(21)17(22)20-12(2)3/h4-7,9,12,14,16H,1,8,10-11,19H2,2-3H3,(H,20,22)/t14-,16+/m1/s1
• InChIKey: DDQQQVYOIFCBOR-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[3-(prop-2-en-1-yloxy)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-[3-(prop-2-en-1-yloxy)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-1-[3-(allyloxy)benzoyl]-4-amino-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.040297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.06355
• LogD (pH = 7.4): -0.8614871
• Log P: 0.8760909
• Molar Refractivity: 92.7883 cm^3
• Polarizability: 35.862007 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.51
• LOG S: -2.05
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6