7-methyl-3-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 531379
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1cnc(nc1)N1CCOCC1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H30N6O2/c1-23-6-2-5-20-17(26)19(23)3-7-24(8-4-19)15-16-13-21-18(22-14-16)25-9-11-27-12-10-25/h13-14H,2-12,15H2,1H3,(H,20,26)
• InChIKey: IGIMOZXPESQNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 7-methyl-3-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 7-methyl-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.854205
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.8935864
• LogD (pH = 7.4): -1.564934
• Log P: -0.4024335
• Molar Refractivity: 105.9049 cm^3
• Polarizability: 40.08228 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.46
• LOG S: -2.85
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 3