N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 477665
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(C(=O)N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C21H25N3O4/c1-12-7-8-19(28-12)16-10-24(11-18(16)22-13(2)25)21(27)15-9-14-5-3-4-6-17(14)23-20(15)26/h7-9,16,18H,3-6,10-11H2,1-2H3,(H,22,25)(H,23,26)/t16-,18-/m1/s1
• InChIKey: VXDYWJPDRYGMDK-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[(2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)carbonyl]pyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14148378
• LogD (pH = 7.4): 0.14138037
• Log P: 0.1414855
• Molar Refractivity: 104.9645 cm^3
• Polarizability: 39.42277 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: 0.85
• LOG S: -2.72
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 3