5-(2-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 320323
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCC2(CN(C(=O)CC2)C2CC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CC1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N4O4/c1-12-14(17(26)21-18(27)20-12)10-16(25)22-8-6-19(7-9-22)5-4-15(24)23(11-19)13-2-3-13/h13H,2-11H2,1H3,(H2,20,21,26,27)
• InChIKey: LSSNGZCWBWLLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[2-(2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-2-oxoethyl]-6-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1428396
• LogD (pH = 7.4): -1.1440663
• Log P: -1.1428235
• Molar Refractivity: 98.4008 cm^3
• Polarizability: 37.494335 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -2.38
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 3