(2S,4R)-4-amino-1-(3-chlorothiophene-2-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 656318
• Molecular Formular: C13H18ClN3O2S
• Molecular Mass: 315.81892
• Monoisotopic Mass: 315.08082551
• SMILES: N1(C(=O)c2c(ccs2)Cl)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)C(=O)c1sccc1Cl)C(=O)NC(C)C
• InChI: InChI=1S/C13H18ClN3O2S/c1-7(2)16-12(18)10-5-8(15)6-17(10)13(19)11-9(14)3-4-20-11/h3-4,7-8,10H,5-6,15H2,1-2H3,(H,16,18)/t8-,10+/m1/s1
• InChIKey: DCMULJXVAJCXQE-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(3-chlorothiophene-2-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(3-chlorothiophene-2-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[(3-chloro-2-thienyl)carbonyl]-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.175561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1201994
• LogD (pH = 7.4): -0.91812515
• Log P: 0.8194384
• Molar Refractivity: 78.8571 cm^3
• Polarizability: 30.565168 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.62
• LOG S: -2.03
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3