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

• ChemBase ID: 745614
• Molecular Formular: C15H22N6O3
• Molecular Mass: 334.37358
• Monoisotopic Mass: 334.17533859
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1nc(nc(c1)N)N)CC2)C(=O)C
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C15H22N6O3/c1-9(22)21-8-15(7-10(21)13(23)24)2-4-20(5-3-15)12-6-11(16)18-14(17)19-12/h6,10H,2-5,7-8H2,1H3,(H,23,24)(H4,16,17,18,19)
• InChIKey: CGBJOUDFICNTCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4914696
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.5217001
• LogD (pH = 7.4): -2.9404173
• Log P: -2.5095074
• Molar Refractivity: 90.1614 cm^3
• Polarizability: 32.59389 Å^3
• Polar Surface Area: 138.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.93
• LOG S: -2.15
• Polar Surface Area: 138.67 Å^2
• Rotatable Bonds: 2