1'-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 567320
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C21H19N3O4/c25-18(13-24-16-7-3-4-8-17(16)28-20(24)27)23-11-9-21(10-12-23)14-5-1-2-6-15(14)22-19(21)26/h1-8H,9-13H2,(H,22,26)
• InChIKey: BNQJBQJAYZBJCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.231572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5380706
• LogD (pH = 7.4): 1.53807
• Log P: 1.5380706
• Molar Refractivity: 102.2775 cm^3
• Polarizability: 38.60817 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -4.06
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 2