(2S,4R)-N,N-diethyl-1-(3-hydroxypropanoyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase ID: 420393
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2sccc2)C1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cccs1
• InChI: InChI=1S/C17H25N3O4S/c1-3-19(4-2)17(24)13-10-12(11-20(13)15(22)7-8-21)18-16(23)14-6-5-9-25-14/h5-6,9,12-13,21H,3-4,7-8,10-11H2,1-2H3,(H,18,23)/t12-,13+/m1/s1
• InChIKey: AAXHRYKYVCQBMX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-1-(3-hydroxypropanoyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-1-(3-hydroxypropanoyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-1-(3-hydroxypropanoyl)-4-[(2-thienylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38208604
• LogD (pH = 7.4): -0.38208607
• Log P: -0.382086
• Molar Refractivity: 95.1242 cm^3
• Polarizability: 36.34561 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -2.89
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 7