(2S,4S)-4-amino-1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 586481
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1cc(c(cc1)OC)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1C[C@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C17H25N3O2/c1-4-5-13-8-12(6-7-16(13)22-3)10-20-11-14(18)9-15(20)17(21)19-2/h4,6-8,14-15H,1,5,9-11,18H2,2-3H3,(H,19,21)/t14-,15-/m0/s1
• InChIKey: ZWJBTHWBWRGLKE-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-1-(3-allyl-4-methoxybenzyl)-4-amino-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9771887
• LogD (pH = 7.4): -0.82739365
• Log P: 1.1134331
• Molar Refractivity: 88.4164 cm^3
• Polarizability: 34.548347 Å^3
• Polar Surface Area: 67.59 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: 1.52
• LOG S: -2.71
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6