N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase ID: 544919
• Molecular Formular: C18H20N2O5S
• Molecular Mass: 376.4268
• Monoisotopic Mass: 376.10929275
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H20N2O5S/c1-10-3-4-14(25-10)12-7-20(8-13(12)19-11(2)21)18(22)17-16-15(9-26-17)23-5-6-24-16/h3-4,9,12-13H,5-8H2,1-2H3,(H,19,21)/t12-,13-/m1/s1
• InChIKey: GWKCZRADIIMMHN-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6508255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64542395
• LogD (pH = 7.4): 0.64542395
• Log P: 0.645424
• Molar Refractivity: 94.5825 cm^3
• Polarizability: 36.02773 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -3.76
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 3