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

• ChemBase ID: 453544
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1nc(nc(c1)C)N)CC2
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C18H25N5O3/c1-11-8-14(21-17(19)20-11)22-6-4-18(5-7-22)9-13(16(25)26)23(10-18)15(24)12-2-3-12/h8,12-13H,2-7,9-10H2,1H3,(H,25,26)(H2,19,20,21)
• InChIKey: VJVIZTOTQDWGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5487883
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3417951
• LogD (pH = 7.4): -1.4291713
• Log P: -1.3466108
• Molar Refractivity: 97.1382 cm^3
• Polarizability: 36.13258 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.31
• LOG S: -3.4
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3