2-benzyl-8-(2,4-dimethylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 513887
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)Cc3ccccc3)CC2)c(nc(nc1)C)C
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C22H26N4O2/c1-16-19(13-23-17(2)24-16)21(28)25-10-8-22(9-11-25)12-20(27)26(15-22)14-18-6-4-3-5-7-18/h3-7,13H,8-12,14-15H2,1-2H3
• InChIKey: WNLRLDQXXOODHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-(2,4-dimethylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-benzyl-8-(2,4-dimethylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-benzyl-8-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2776184
• LogD (pH = 7.4): 1.2778697
• Log P: 1.2778729
• Molar Refractivity: 107.9837 cm^3
• Polarizability: 40.825268 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.79
• LOG S: -2.63
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3