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

• ChemBase ID: 686245
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C18H22N4O3/c1-11-4-5-16(25-11)14-9-22(10-15(14)21-12(2)23)18(24)13-6-7-20-17(8-13)19-3/h4-8,14-15H,9-10H2,1-3H3,(H,19,20)(H,21,23)/t14-,15-/m1/s1
• InChIKey: XYLSOPCTNHXRAN-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.019517943
• LogD (pH = 7.4): 0.06773016
• Log P: 0.068973325
• Molar Refractivity: 95.0856 cm^3
• Polarizability: 35.03969 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.18
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 4