N-methyl-2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase ID: 652446
• Molecular Formular: C18H27N5O4
• Molecular Mass: 377.43808
• Monoisotopic Mass: 377.20630437
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CC(C)C)CC(=O)N(Cc1nocc1)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCNCC2)CC(=O)N(Cc1ccon1)C)C
• InChI: InChI=1S/C18H27N5O4/c1-13(2)10-23-17(26)22(16(25)18(23)5-7-19-8-6-18)12-15(24)21(3)11-14-4-9-27-20-14/h4,9,13,19H,5-8,10-12H2,1-3H3
• InChIKey: UOJQXECYFSDYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide
• Synonyms: 2-(1-isobutyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl)-N-(isoxazol-3-ylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.101295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8170917
• LogD (pH = 7.4): -3.1193676
• Log P: -0.5977766
• Molar Refractivity: 98.0125 cm^3
• Polarizability: 37.726765 Å^3
• Polar Surface Area: 98.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.39
• LOG S: -2.93
• Polar Surface Area: 98.99 Å^2
• Rotatable Bonds: 6