8-[2-(3-chloro-4-hydroxyphenyl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 470592
• Molecular Formular: C19H25ClN2O3
• Molecular Mass: 364.8664
• Monoisotopic Mass: 364.15537035
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)Cc2ccc(c(c2)Cl)O)CCC1=O
• InChI: InChI=1S/C19H25ClN2O3/c1-2-21-12-19(8-6-17(21)24)7-3-9-22(13-19)18(25)11-14-4-5-16(23)15(20)10-14/h4-5,10,23H,2-3,6-9,11-13H2,1H3
• InChIKey: IKJHUMGBCIBHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(3-chloro-4-hydroxyphenyl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[2-(3-chloro-4-hydroxyphenyl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(3-chloro-4-hydroxyphenyl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9332547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9475539
• LogD (pH = 7.4): 1.8384464
• Log P: 1.9491417
• Molar Refractivity: 97.5236 cm^3
• Polarizability: 37.74587 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.09
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3