(2S,4R)-N-ethyl-4-(2-hydroxy-4-methylbenzamido)-1-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide

• ChemBase ID: 552675
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CCCSC)C(=O)NCC)c(cc(cc1)C)O
• Canonical SMILES: CSCCCN1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C19H29N3O3S/c1-4-20-19(25)16-11-14(12-22(16)8-5-9-26-3)21-18(24)15-7-6-13(2)10-17(15)23/h6-7,10,14,16,23H,4-5,8-9,11-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,16+/m1/s1
• InChIKey: YVFDIPPWWCJWAA-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-4-(2-hydroxy-4-methylbenzamido)-1-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-4-(2-hydroxy-4-methylbenzamido)-1-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-[3-(methylthio)propyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.327735
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.62591
• LogD (pH = 7.4): 2.0752842
• Log P: 2.1032546
• Molar Refractivity: 106.7756 cm^3
• Polarizability: 40.86355 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: 1.88
• LOG S: -2.99
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8