3-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 543602
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CC(=O)N1c2c(OCC1)cccc2
• Canonical SMILES: O=C1NC2(C(=O)N1CC(=O)N1CCOc3c1cccc3)CCNCC2
• InChI: InChI=1S/C17H20N4O4/c22-14(20-9-10-25-13-4-2-1-3-12(13)20)11-21-15(23)17(19-16(21)24)5-7-18-8-6-17/h1-4,18H,5-11H2,(H,19,24)
• InChIKey: UNUBTGWLZCKLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.157136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.126802
• LogD (pH = 7.4): -3.4292858
• Log P: -1.2417241
• Molar Refractivity: 88.111 cm^3
• Polarizability: 34.291725 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -2.69
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 2