N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[4-(thiophen-2-yl)butanoyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 755370
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)CCCc1sccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CCCc1cccs1
• InChI: InChI=1S/C19H24N2O3S/c1-13-8-9-18(24-13)16-11-21(12-17(16)20-14(2)22)19(23)7-3-5-15-6-4-10-25-15/h4,6,8-10,16-17H,3,5,7,11-12H2,1-2H3,(H,20,22)/t16-,17-/m1/s1
• InChIKey: LONHQZFRMYJQBH-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[4-(thiophen-2-yl)butanoyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[4-(thiophen-2-yl)butanoyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[4-(2-thienyl)butanoyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.14506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.001594
• LogD (pH = 7.4): 2.001594
• Log P: 2.001594
• Molar Refractivity: 97.0325 cm^3
• Polarizability: 37.33735 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -4.16
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6