8-(4-propylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 605497
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-2-3-13-12(9-18-11-20-13)15(22)21-6-4-17(5-7-21)8-14(16(23)24)19-10-17/h9,11,14,19H,2-8,10H2,1H3,(H,23,24)
• InChIKey: GCPTTXRWPQYZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-propylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(4-propylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(4-propyl-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5852274
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1485648
• LogD (pH = 7.4): -2.148602
• Log P: -2.1485343
• Molar Refractivity: 88.8843 cm^3
• Polarizability: 34.028114 Å^3
• Polar Surface Area: 95.42 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: -0.59
• LOG S: -4.5
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4