5-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 565625
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N4O4/c1-21-11-14(16(25)20-18(21)27)17(26)22-8-6-19(7-9-22)5-4-15(24)23(12-19)10-13-2-3-13/h11,13H,2-10,12H2,1H3,(H,20,25,27)
• InChIKey: NHTCQSARTXXWQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 5-{[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]carbonyl}-1-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.976138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7389858
• LogD (pH = 7.4): -0.7500852
• Log P: -0.7388417
• Molar Refractivity: 97.66 cm^3
• Polarizability: 37.494335 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.0
• LOG S: -2.39
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 3