8-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 482185
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: n1c(nc(cc1N1CCC2(NC(=O)C(C2)c2ccccc2)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-4-17-14-19(24-21(23-17)26(2)3)27-12-10-22(11-13-27)15-18(20(28)25-22)16-8-6-5-7-9-16/h5-9,14,18H,4,10-13,15H2,1-3H3,(H,25,28)
• InChIKey: UCQAAAMLZUYIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[2-(dimethylamino)-6-ethyl-4-pyrimidinyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081694
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5349278
• LogD (pH = 7.4): 2.8529232
• Log P: 3.228559
• Molar Refractivity: 113.3374 cm^3
• Polarizability: 42.175858 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.45
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4