8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 744314
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)c(=O)[nH]cnc1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C17H24N4O4/c1-2-5-21-10-17(8-13(21)16(24)25)3-6-20(7-4-17)15(23)12-9-18-11-19-14(12)22/h9,11,13H,2-8,10H2,1H3,(H,24,25)(H,18,19,22)
• InChIKey: USLOXHGNIPLVKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(4-oxo-3H-pyrimidine-5-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6441423
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0998821
• LogD (pH = 7.4): -3.1066964
• Log P: -3.0999322
• Molar Refractivity: 90.5872 cm^3
• Polarizability: 34.879883 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.35
• LOG S: -3.97
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 4