5-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 471778
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC2(CN(C(=O)CC2)C2CC2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H22N4O4/c22-13-3-4-17(10-21(13)11-1-2-11)5-7-20(8-6-17)15(24)12-9-18-16(25)19-14(12)23/h9,11H,1-8,10H2,(H2,18,19,23,25)
• InChIKey: DDYHDMWVKBFVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.973793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.277675
• LogD (pH = 7.4): -1.2888341
• Log P: -1.2775306
• Molar Refractivity: 88.0325 cm^3
• Polarizability: 33.839523 Å^3
• Polar Surface Area: 98.82 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: -1.04
• LOG S: -2.15
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 2