(2S,4R)-4-butanamido-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 664370
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CCC)Cc1scc(C#CCO)c1
• Canonical SMILES: CCCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NC)Cc1scc(c1)C#CCO
• InChI: InChI=1S/C18H25N3O3S/c1-3-5-17(23)20-14-9-16(18(24)19-2)21(10-14)11-15-8-13(12-25-15)6-4-7-22/h8,12,14,16,22H,3,5,7,9-11H2,1-2H3,(H,19,24)(H,20,23)/t14-,16+/m1/s1
• InChIKey: DIHCOLVLQNNORS-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-butanamido-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-butanamido-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(butyrylamino)-1-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.031209
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3175386
• LogD (pH = 7.4): 0.7001202
• Log P: 0.7558604
• Molar Refractivity: 95.6753 cm^3
• Polarizability: 37.52424 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: -0.02
• LOG S: -3.14
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8