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

• ChemBase ID: 705154
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C18H21N3O4/c1-11-4-5-16(25-11)14-9-21(10-15(14)20-12(2)22)18(23)13-6-7-19-17(8-13)24-3/h4-8,14-15H,9-10H2,1-3H3,(H,20,22)/t14-,15-/m1/s1
• InChIKey: IVEHYDRKVOVGMX-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.714174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43849868
• LogD (pH = 7.4): 0.4385236
• Log P: 0.43852392
• Molar Refractivity: 91.355 cm^3
• Polarizability: 34.59743 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.13
• LOG S: -2.67
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4