4-methyl-9-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 619432
• Molecular Formular: C13H18N4O4
• Molecular Mass: 294.30642
• Monoisotopic Mass: 294.13280508
• SMILES: c1(C(=O)N2CCC3(OCC(=O)N(C3)C)CC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C1COC2(CN1C)CCN(CC2)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H18N4O4/c1-16-8-13(21-7-10(16)18)2-4-17(5-3-13)11(19)9-6-14-12(20)15-9/h6H,2-5,7-8H2,1H3,(H2,14,15,20)
• InChIKey: TUTHYOZTAZHMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-9-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 4-methyl-9-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 4-methyl-9-[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.123453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2681127
• LogD (pH = 7.4): -2.275533
• Log P: -2.2680166
• Molar Refractivity: 73.3618 cm^3
• Polarizability: 27.858807 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.29
• LOG S: -2.41
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 1