3-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 733892
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1c(c(c(cc1C)C)C(=O)C)C)CC2
• Canonical SMILES: Cc1cc(C)c(c(c1CN1CCC2(CC1)N(C)CCCNC2=O)C)C(=O)C
• InChI: InChI=1S/C22H33N3O2/c1-15-13-16(2)20(18(4)26)17(3)19(15)14-25-11-7-22(8-12-25)21(27)23-9-6-10-24(22)5/h13H,6-12,14H2,1-5H3,(H,23,27)
• InChIKey: MNQADCVWLHKKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-(3-acetyl-2,4,6-trimethylbenzyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3270574
• LogD (pH = 7.4): 0.9212018
• Log P: 2.0506592
• Molar Refractivity: 111.3179 cm^3
• Polarizability: 42.417206 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.67
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3