2-(cyclopent-1-en-1-yl)-1-[7-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase ID: 574662
• Molecular Formular: C18H30N2O2
• Molecular Mass: 306.443
• Monoisotopic Mass: 306.23072821
• SMILES: N1(C(=O)CC2=CCCC2)CCC2(C(CN(CC2)C)CO)CC1
• Canonical SMILES: OCC1CN(C)CCC21CCN(CC2)C(=O)CC1=CCCC1
• InChI: InChI=1S/C18H30N2O2/c1-19-9-6-18(16(13-19)14-21)7-10-20(11-8-18)17(22)12-15-4-2-3-5-15/h4,16,21H,2-3,5-14H2,1H3
• InChIKey: DGEGGCCSOVJHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopent-1-en-1-yl)-1-[7-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-(cyclopent-1-en-1-yl)-1-[7-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• Synonyms: [9-(cyclopent-1-en-1-ylacetyl)-3-methyl-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8129973
• LogD (pH = 7.4): -1.3982811
• Log P: 0.5194063
• Molar Refractivity: 90.2777 cm^3
• Polarizability: 34.807507 Å^3
• Polar Surface Area: 43.78 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: 1.44
• LOG S: -2.67
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3