9-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 857989
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1cc(c(cc1C)OCC)C(C)C)CC2
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C22H35N3O2/c1-6-27-20-13-17(4)18(14-19(20)16(2)3)15-25-10-7-22(8-11-25)21(26)23-9-12-24(22)5/h13-14,16H,6-12,15H2,1-5H3,(H,23,26)
• InChIKey: OOUGKQLEEFNNQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(4-ethoxy-5-isopropyl-2-methylbenzyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68448746
• LogD (pH = 7.4): 1.2917286
• Log P: 2.850355
• Molar Refractivity: 111.3699 cm^3
• Polarizability: 43.119453 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -4.56
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5