2-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 315812
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCNCC2)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H25N5O3/c1-10-12(11(2)21-16(18)20-10)7-14(23)22-9-17(3-5-19-6-4-17)8-13(22)15(24)25/h13,19H,3-9H2,1-2H3,(H,24,25)(H2,18,20,21)
• InChIKey: YZCCAKKCRRCZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.298941
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.5056517
• LogD (pH = 7.4): -3.3358057
• Log P: -3.3365822
• Molar Refractivity: 92.9457 cm^3
• Polarizability: 35.313984 Å^3
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.56
• LOG S: -2.56
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 3