8-(4,6-dimethoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 654888
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 322.1641052
• SMILES: c1(nc(cc(n1)OC)OC)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C15H22N4O4/c1-22-11-7-12(23-2)18-14(17-11)19-5-3-15(4-6-19)8-10(13(20)21)16-9-15/h7,10,16H,3-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: QMUQLAZPQRXHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4,6-dimethoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(4,6-dimethoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(4,6-dimethoxy-2-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.71852875
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.1173024
• LogD (pH = 7.4): -1.0633606
• Log P: -1.0629387
• Molar Refractivity: 84.1211 cm^3
• Polarizability: 31.966288 Å^3
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.06
• LOG S: -5.38
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 4