2-methyl-8-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 761182
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1nc(ncc1)C(C)C)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H28N4O2/c1-13(2)16-19-7-4-14(20-16)11-22-8-5-18(6-9-22)10-15(17(23)24)21(3)12-18/h4,7,13,15H,5-6,8-12H2,1-3H3,(H,23,24)
• InChIKey: HGRYHTJYSZIZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-[(2-isopropylpyrimidin-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(2-isopropyl-4-pyrimidinyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.639902
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3882172
• LogD (pH = 7.4): -1.622375
• Log P: -1.0220989
• Molar Refractivity: 93.3341 cm^3
• Polarizability: 36.350502 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.22
• LOG S: -3.88
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4