9-[2-(4-fluorophenyl)acetyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 650166
• Molecular Formular: C20H27FN2O3
• Molecular Mass: 362.4383832
• Monoisotopic Mass: 362.20057095
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1ccc(F)cc1)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)Cc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C20H27FN2O3/c21-17-4-2-16(3-5-17)14-19(26)22-11-8-20(9-12-22)7-6-18(25)23(15-20)10-1-13-24/h2-5,24H,1,6-15H2
• InChIKey: VOLGXKAWVZNFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(4-fluorophenyl)acetyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(4-fluorophenyl)acetyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(4-fluorophenyl)acetyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Polarizability: 37.382557 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.932523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6485063
• LogD (pH = 7.4): 0.64850664
• Log P: 0.64850664
• Molar Refractivity: 97.5174 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -2.94