7-methyl-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 525896
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1cnc(nc1)c1c(C)cccc1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C22H29N5O/c1-17-6-3-4-7-19(17)20-24-14-18(15-25-20)16-27-12-8-22(9-13-27)21(28)23-10-5-11-26(22)2/h3-4,6-7,14-15H,5,8-13,16H2,1-2H3,(H,23,28)
• InChIKey: BBKDSTQSUBHNOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 7-methyl-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 7-methyl-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.084619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9684969
• LogD (pH = 7.4): 0.5160997
• Log P: 1.7645558
• Molar Refractivity: 122.9081 cm^3
• Polarizability: 43.647987 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -3.5
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3