(2S,4R)-4-(dimethylamino)-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 568616
• Molecular Formular: C15H20N2O3S
• Molecular Mass: 308.3959
• Monoisotopic Mass: 308.11946351
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C15H20N2O3S/c1-16(2)11-8-14(15(19)20)17(9-11)10-13-6-5-12(21-13)4-3-7-18/h5-6,11,14,18H,7-10H2,1-2H3,(H,19,20)/t11-,14+/m1/s1
• InChIKey: XAYGJIRJGZCXCY-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}pyrrolidine-2-carboxylic acid
• Synonyms: (4R)-4-(dimethylamino)-1-{[5-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.50302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4442203
• LogD (pH = 7.4): -1.4094927
• Log P: -1.4086604
• Molar Refractivity: 80.1381 cm^3
• Polarizability: 31.625938 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -4.37
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6