7-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 784501
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H17N3O5/c20-13(8-19-11-4-1-2-5-12(11)23-15(19)22)18-7-3-6-16(10-18)9-17-14(21)24-16/h1-2,4-5H,3,6-10H2,(H,17,21)
• InChIKey: OYEWNZNCFUAARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.412313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1730477
• LogD (pH = 7.4): 0.17304401
• Log P: 0.17304775
• Molar Refractivity: 81.2293 cm^3
• Polarizability: 31.666128 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -2.45
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 2