(2S,4S)-4-amino-N-(2-methoxyethyl)-1-methyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 665932
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(C(=O)[C@@H]1C[C@@H](CN1C)N)Cc1cscc1
• InChI: InChI=1S/C14H23N3O2S/c1-16-9-12(15)7-13(16)14(18)17(4-5-19-2)8-11-3-6-20-10-11/h3,6,10,12-13H,4-5,7-9,15H2,1-2H3/t12-,13-/m0/s1
• InChIKey: NUSUXAMBLLGKID-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(2-methoxyethyl)-1-methyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-(2-methoxyethyl)-1-methyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-(2-methoxyethyl)-1-methyl-N-(3-thienylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.003039
• LogD (pH = 7.4): -1.8136891
• Log P: 0.1296762
• Molar Refractivity: 80.7119 cm^3
• Polarizability: 31.629393 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -2.91
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 6