N-[(3S,4R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 734322
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)CCc1nc(sc1)N)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C17H22N4O3S/c1-10-3-5-15(24-10)13-7-21(8-14(13)19-11(2)22)16(23)6-4-12-9-25-17(18)20-12/h3,5,9,13-14H,4,6-8H2,1-2H3,(H2,18,20)(H,19,22)/t13-,14-/m1/s1
• InChIKey: XEUSSVACZZXUGH-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.850699
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.028942507
• LogD (pH = 7.4): 0.031347807
• Log P: 0.03217693
• Molar Refractivity: 94.3459 cm^3
• Polarizability: 35.81374 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.54
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 5