(2S,4S)-4-amino-1-[2-(4-ethoxyphenyl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 374978
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C18H27N3O3/c1-4-24-15-7-5-13(6-8-15)9-17(22)21-11-14(19)10-16(21)18(23)20-12(2)3/h5-8,12,14,16H,4,9-11,19H2,1-3H3,(H,20,23)/t14-,16-/m0/s1
• InChIKey: IIQPPHDPDLEWGU-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-(4-ethoxyphenyl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[2-(4-ethoxyphenyl)acetyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(4-ethoxyphenyl)acetyl]-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.218885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.457897
• LogD (pH = 7.4): -1.2561029
• Log P: 0.48181438
• Molar Refractivity: 92.4256 cm^3
• Polarizability: 36.31931 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: 1.0
• LOG S: -2.48
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6