(3S,4S)-N-(4-ethenylphenyl)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 716877
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N1(C(=O)Nc2ccc(C=C)cc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: C=Cc1ccc(cc1)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C17H23N3O2/c1-2-13-5-7-14(8-6-13)18-17(22)20-11-15(16(21)12-20)19-9-3-4-10-19/h2,5-8,15-16,21H,1,3-4,9-12H2,(H,18,22)/t15-,16-/m0/s1
• InChIKey: KXPPLOYZVJHBTK-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-(4-ethenylphenyl)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-(4-ethenylphenyl)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• Synonyms: (3'S*,4'S*)-4'-hydroxy-N-(4-vinylphenyl)-1,3'-bipyrrolidine-1'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.419641
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0957397
• LogD (pH = 7.4): 0.66225815
• Log P: 1.743814
• Molar Refractivity: 88.3012 cm^3
• Polarizability: 33.434692 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.76
• LOG S: -2.05
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3