1'-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 641805
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)CCc1cc(no1)O)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)c1ccccc1N(C2=O)C)CCc1onc(c1)O
• InChI: InChI=1S/C19H21N3O4/c1-21-15-6-3-2-5-14(15)19(18(21)25)9-4-10-22(12-19)17(24)8-7-13-11-16(23)20-26-13/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,20,23)
• InChIKey: NFJIXCVZIOHRBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-methylspiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.969507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2341887
• LogD (pH = 7.4): 0.02366682
• Log P: 1.3594621
• Molar Refractivity: 95.5092 cm^3
• Polarizability: 35.921818 Å^3
• Polar Surface Area: 86.88 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: 1.74
• LOG S: -3.28
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3