8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 753638
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1c3c(ncn1)CCC3)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1ncnc2c1CCC2)C(=O)O
• InChI: InChI=1S/C16H20N4O3/c21-13-8-11(15(22)23)16(19-13)4-6-20(7-5-16)14-10-2-1-3-12(10)17-9-18-14/h9,11H,1-8H2,(H,19,21)(H,22,23)
• InChIKey: KIZNYQDYZOOYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.698016
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7603726
• LogD (pH = 7.4): -3.0402784
• Log P: -1.6025056
• Molar Refractivity: 83.6182 cm^3
• Polarizability: 31.240381 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.48
• LOG S: -2.41
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 2