9-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 411596
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: C12(C(=O)NCCN1)CCN(C/C(=C/c1c(ccc(c1)Cl)O)/C)CC2
• Canonical SMILES: C/C(=C\c1cc(Cl)ccc1O)/CN1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C18H24ClN3O2/c1-13(10-14-11-15(19)2-3-16(14)23)12-22-8-4-18(5-9-22)17(24)20-6-7-21-18/h2-3,10-11,21,23H,4-9,12H2,1H3,(H,20,24)/b13-10+
• InChIKey: HSSRWUFIZRJTTE-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.971689
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4748256
• LogD (pH = 7.4): 0.5668286
• Log P: 1.1461768
• Molar Refractivity: 97.0177 cm^3
• Polarizability: 37.52877 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.69
• LOG S: -3.47
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3