(2S,4S)-N,N-diethyl-4-(2-methoxyacetamido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 323688
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)COC)Cc1cscc1
• Canonical SMILES: COCC(=O)N[C@H]1C[C@H](N(C1)Cc1ccsc1)C(=O)N(CC)CC
• InChI: InChI=1S/C17H27N3O3S/c1-4-19(5-2)17(22)15-8-14(18-16(21)11-23-3)10-20(15)9-13-6-7-24-12-13/h6-7,12,14-15H,4-5,8-11H2,1-3H3,(H,18,21)/t14-,15-/m0/s1
• InChIKey: QHQNPMOTSRPFTO-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N,N-diethyl-4-(2-methoxyacetamido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N,N-diethyl-4-(2-methoxyacetamido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N,N-diethyl-4-[(methoxyacetyl)amino]-1-(3-thienylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.77506924
• LogD (pH = 7.4): 0.43948296
• Log P: 0.5349927
• Molar Refractivity: 95.0628 cm^3
• Polarizability: 36.85855 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -3.27
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8