(2S,4S)-N-ethyl-1-[(3-hydroxyphenyl)methyl]-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide

• ChemBase ID: 474549
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCSC)Cc1cc(O)ccc1
• Canonical SMILES: CSCCC(=O)N[C@H]1C[C@H](N(C1)Cc1cccc(c1)O)C(=O)NCC
• InChI: InChI=1S/C18H27N3O3S/c1-3-19-18(24)16-10-14(20-17(23)7-8-25-2)12-21(16)11-13-5-4-6-15(22)9-13/h4-6,9,14,16,22H,3,7-8,10-12H2,1-2H3,(H,19,24)(H,20,23)/t14-,16-/m0/s1
• InChIKey: QGCPJCRETMFNHZ-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-[(3-hydroxyphenyl)methyl]-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-[(3-hydroxyphenyl)methyl]-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(3-hydroxybenzyl)-4-{[3-(methylthio)propanoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.416571
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.19952503
• LogD (pH = 7.4): 1.0617338
• Log P: 1.1027663
• Molar Refractivity: 100.9204 cm^3
• Polarizability: 39.31113 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.01
• LOG S: -2.59
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8