2-methyl-7-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 602610
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC2(CN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C18H28N4O/c1-13(2)16-19-10-15(14(3)20-16)17(23)22-8-5-6-18(12-22)7-9-21(4)11-18/h10,13H,5-9,11-12H2,1-4H3
• InChIKey: TZKCZMBXWZOEMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-2-methyl-2,7-diazaspiro[4.5]decane
• Synonyms: 7-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-2-methyl-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4739735
• LogD (pH = 7.4): 0.19956882
• Log P: 1.7645493
• Molar Refractivity: 92.793 cm^3
• Polarizability: 35.228912 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.97
• LOG S: -2.34
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2