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

• ChemBase ID: 660913
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cnc(nc1)NC)CC2)Cc1ccccc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-22-20-23-12-17(13-24-20)19(28)25-9-7-21(8-10-25)11-18(27)26(15-21)14-16-5-3-2-4-6-16/h2-6,12-13H,7-11,14-15H2,1H3,(H,22,23,24)
• InChIKey: NGNLNOGXNMIEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-[2-(methylamino)pyrimidine-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-benzyl-8-[2-(methylamino)pyrimidine-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-benzyl-8-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.819019
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6636457
• LogD (pH = 7.4): 0.66373867
• Log P: 0.6637398
• Molar Refractivity: 108.9076 cm^3
• Polarizability: 40.28499 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -3.33
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4