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

• ChemBase ID: 581287
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1nc(nc(c1)N)N)CC2
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C17H24N6O3/c18-12-7-13(21-16(19)20-12)22-5-3-17(4-6-22)8-11(15(25)26)23(9-17)14(24)10-1-2-10/h7,10-11H,1-6,8-9H2,(H,25,26)(H4,18,19,20,21)
• InChIKey: VCAQCXRPSNDIJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5315127
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.7401564
• LogD (pH = 7.4): -2.159218
• Log P: -1.7275122
• Molar Refractivity: 97.5606 cm^3
• Polarizability: 35.536045 Å^3
• Polar Surface Area: 138.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.57
• LOG S: -2.65
• Polar Surface Area: 138.67 Å^2
• Rotatable Bonds: 3