N-[(3S,4R)-1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 508162
• Molecular Formular: C17H18ClN3O4
• Molecular Mass: 363.79552
• Monoisotopic Mass: 363.09858375
• SMILES: c1(C(=O)N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H18ClN3O4/c1-9-3-4-15(25-9)12-7-21(8-14(12)20-10(2)22)17(24)11-5-13(18)16(23)19-6-11/h3-6,12,14H,7-8H2,1-2H3,(H,19,23)(H,20,22)/t12-,14-/m1/s1
• InChIKey: GVKBAEZADHVCAM-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.24266
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.29878756
• LogD (pH = 7.4): -0.30420104
• Log P: -0.2987172
• Molar Refractivity: 92.2568 cm^3
• Polarizability: 34.715084 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.58
• LOG S: -2.67
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 3