8-(4-cyclopentylpyrimidin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 843366
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1nc(C3CCCC3)ccn1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nccc(n1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c23-15-11-13(16(24)25)18(21-15)6-9-22(10-7-18)17-19-8-5-14(20-17)12-3-1-2-4-12/h5,8,12-13H,1-4,6-7,9-11H2,(H,21,23)(H,24,25)
• InChIKey: VCINHWVXTOSERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-cyclopentylpyrimidin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(4-cyclopentylpyrimidin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(4-cyclopentyl-2-pyrimidinyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3707259
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.65036803
• LogD (pH = 7.4): -2.1241112
• Log P: 0.44610795
• Molar Refractivity: 91.986 cm^3
• Polarizability: 34.97647 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -3.03
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3