1-methyl-9-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 344759
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C12(C(=O)NCCN1C)CCN(CC2)Cc1cc(c(cc1)OCC=C)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OCC=C)CN1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C22H31N3O2/c1-4-6-19-16-18(7-8-20(19)27-15-5-2)17-25-12-9-22(10-13-25)21(26)23-11-14-24(22)3/h4-5,7-8,16H,1-2,6,9-15,17H2,3H3,(H,23,26)
• InChIKey: DITSFDLHZLXKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 1-methyl-9-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[3-allyl-4-(allyloxy)benzyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.086377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8004189
• LogD (pH = 7.4): 1.2484434
• Log P: 2.5649369
• Molar Refractivity: 110.8393 cm^3
• Polarizability: 42.795998 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -4.1
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7