(2S,4R)-4-amino-N-methyl-1-[4-(thiophen-2-yl)butanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 581267
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCCc1sccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCCc1cccs1)N
• InChI: InChI=1S/C14H21N3O2S/c1-16-14(19)12-8-10(15)9-17(12)13(18)6-2-4-11-5-3-7-20-11/h3,5,7,10,12H,2,4,6,8-9,15H2,1H3,(H,16,19)/t10-,12+/m1/s1
• InChIKey: JVAXHTAUGLSURK-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-[4-(thiophen-2-yl)butanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-[4-(thiophen-2-yl)butanoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-methyl-1-[4-(2-thienyl)butanoyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4391575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6283991
• LogD (pH = 7.4): -1.4266094
• Log P: 0.31131342
• Molar Refractivity: 78.2923 cm^3
• Polarizability: 30.638126 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.21
• LOG S: -2.84
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5