(2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 491057
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CO)Cc1sccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)CO)CC
• InChI: InChI=1S/C16H25N3O3S/c1-3-18(4-2)16(22)14-8-12(17-15(21)11-20)9-19(14)10-13-6-5-7-23-13/h5-7,12,14,20H,3-4,8-11H2,1-2H3,(H,17,21)/t12-,14+/m1/s1
• InChIKey: JVYLUMDXBNNIGU-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-4-(glycoloylamino)-1-(2-thienylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5063218
• LogD (pH = 7.4): -0.12764832
• Log P: 0.024305593
• Molar Refractivity: 90.0957 cm^3
• Polarizability: 34.95731 Å^3
• Polar Surface Area: 72.88 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: 0.05
• LOG S: -3.03
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7