2-cyclopentyl-8-[2-(2-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 697421
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1c(O)cccc1)CCC2)C1CCCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1)Cc1ccccc1O
• InChI: InChI=1S/C22H30N2O3/c25-19-9-4-1-6-17(19)14-21(27)23-13-5-11-22(15-23)12-10-20(26)24(16-22)18-7-2-3-8-18/h1,4,6,9,18,25H,2-3,5,7-8,10-16H2
• InChIKey: GUYYOVVJEGSXRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3429196
• LogD (pH = 7.4): 2.337416
• Log P: 2.3429909
• Molar Refractivity: 104.3834 cm^3
• Polarizability: 40.627914 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: 2.53
• LOG S: -3.48
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3