8-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 318775
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H22N4O4/c1-11-8-12(2)20(14(22)17-11)9-13(21)19-6-4-16(5-7-19)10-18(3)15(23)24-16/h8H,4-7,9-10H2,1-3H3
• InChIKey: AWSYFHLLIMPAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.225983
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2209544
• LogD (pH = 7.4): -1.2209544
• Log P: -1.2209544
• Molar Refractivity: 87.2378 cm^3
• Polarizability: 32.92252 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.36
• LOG S: -2.64
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 2