3-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 621311
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C18H26N4O3/c1-12-14(17(25)21-13(2)20-12)11-16(24)22-9-6-18(7-10-22)4-3-15(23)19-8-5-18/h3-11H2,1-2H3,(H,19,23)(H,20,21,25)
• InChIKey: RCSQVPASIFYOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.197291
• LogD (pH = 7.4): -1.2030085
• Log P: -1.1971959
• Molar Refractivity: 94.4283 cm^3
• Polarizability: 35.851376 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.73
• LOG S: -2.41
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 2