2-(3-hydroxypropyl)-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 863257
• Molecular Formular: C19H25F3N2O2
• Molecular Mass: 370.4092096
• Monoisotopic Mass: 370.18681271
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)F)F)F)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2ccc(c(c2F)F)F)CCC1=O
• InChI: InChI=1S/C19H25F3N2O2/c20-15-3-2-14(17(21)18(15)22)12-23-9-6-19(7-10-23)5-4-16(26)24(13-19)8-1-11-25/h2-3,25H,1,4-13H2
• InChIKey: RTDUIPOGPZGNFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.01672226
• LogD (pH = 7.4): 1.4292544
• Log P: 1.5971495
• Molar Refractivity: 93.5697 cm^3
• Polarizability: 35.283344 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -3.22
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5