8-(4-aminopyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 860858
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: n1c(N2CCC3(CN(C(C(=O)O)C3)C)CC2)nccc1N
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1nccc(n1)N
• InChI: InChI=1S/C14H21N5O2/c1-18-9-14(8-10(18)12(20)21)3-6-19(7-4-14)13-16-5-2-11(15)17-13/h2,5,10H,3-4,6-9H2,1H3,(H,20,21)(H2,15,16,17)
• InChIKey: JUCKPOLSGBXKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-aminopyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(4-aminopyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(4-amino-2-pyrimidinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0722178
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.2497764
• LogD (pH = 7.4): -2.1865973
• Log P: -2.0704958
• Molar Refractivity: 80.8763 cm^3
• Polarizability: 29.853628 Å^3
• Polar Surface Area: 95.58 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: 1.01
• LOG S: -4.26
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2