(2S,4S)-4-amino-N-ethyl-1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 850032
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1cc(ccc1OC)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(ccc1OC)C(C)C)N
• InChI: InChI=1S/C18H29N3O2/c1-5-20-18(22)16-9-15(19)11-21(16)10-14-8-13(12(2)3)6-7-17(14)23-4/h6-8,12,15-16H,5,9-11,19H2,1-4H3,(H,20,22)/t15-,16-/m0/s1
• InChIKey: JXVWKKDFNLMJIQ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[(5-isopropyl-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-(5-isopropyl-2-methoxybenzyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.683411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4392124
• LogD (pH = 7.4): -0.32273623
• Log P: 1.6166795
• Molar Refractivity: 93.0685 cm^3
• Polarizability: 36.554554 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: 2.01
• LOG S: -3.24
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6