methyl 6-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyrimidine-4-carboxylate

• ChemBase ID: 340659
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(c1cc(C(=O)OC)ncn1)CC2
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-27-19(26)16-11-17(22-13-21-16)24-9-7-20(8-10-24)12-15(18(25)23-20)14-5-3-2-4-6-14/h2-6,11,13,15H,7-10,12H2,1H3,(H,23,25)
• InChIKey: DPNGBAPEUUGINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 6-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyrimidine-4-carboxylate
• Synonyms: methyl 6-(2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-4-pyrimidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7987787
• LogD (pH = 7.4): 1.7991455
• Log P: 1.7991505
• Molar Refractivity: 101.3977 cm^3
• Polarizability: 38.202366 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -2.39
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4