8-(2-amino-6-methylpyrimidin-4-yl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 705550
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: n1c(N2CCC3(CN(C(=O)C3)CCCc3ccccc3)CC2)cc(nc1N)C
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C22H29N5O/c1-17-14-19(25-21(23)24-17)26-12-9-22(10-13-26)15-20(28)27(16-22)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,14H,5,8-13,15-16H2,1H3,(H2,23,24,25)
• InChIKey: RSOZYKCNECIYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-amino-6-methylpyrimidin-4-yl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(2-amino-6-methylpyrimidin-4-yl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(2-amino-6-methyl-4-pyrimidinyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78848445
• LogD (pH = 7.4): 1.9229951
• Log P: 2.6311448
• Molar Refractivity: 113.232 cm^3
• Polarizability: 42.17884 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -4.66
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5