3-methyl-8-[2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 482152
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1cc3NC(=O)COc3cc1)CCC2)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C19H23N3O5/c1-21-12-19(27-18(21)25)5-2-7-22(8-6-19)17(24)10-13-3-4-15-14(9-13)20-16(23)11-26-15/h3-4,9H,2,5-8,10-12H2,1H3,(H,20,23)
• InChIKey: ZZZKTNQYLWDIKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-8-[2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 3-methyl-8-[2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 3-methyl-8-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.593988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17536938
• LogD (pH = 7.4): 0.1753434
• Log P: 0.17536978
• Molar Refractivity: 97.6594 cm^3
• Polarizability: 37.151176 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: 0.04
• LOG S: -3.27
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 2