3-(2-ethylbenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 850626
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)c1c(CC)cccc1)CC2
• Canonical SMILES: CCc1ccccc1C(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C19H27N3O2/c1-3-15-7-4-5-8-16(15)17(23)22-13-9-19(10-14-22)18(24)20-11-6-12-21(19)2/h4-5,7-8H,3,6,9-14H2,1-2H3,(H,20,24)
• InChIKey: KPHWUYFVOBIFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethylbenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-(2-ethylbenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-(2-ethylbenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.074412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9540856
• LogD (pH = 7.4): 0.7626237
• Log P: 1.2673331
• Molar Refractivity: 95.7628 cm^3
• Polarizability: 36.458664 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.9
• LOG S: -2.37
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2