2-(3-hydroxypropyl)-8-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 556123
• Molecular Formular: C19H26F3N3O2
• Molecular Mass: 385.4238496
• Monoisotopic Mass: 385.19771175
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(C(F)(F)F)cc1)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(nc2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C19H26F3N3O2/c20-19(21,22)16-4-3-15(11-23-16)12-24-8-1-6-18(13-24)7-5-17(27)25(14-18)9-2-10-26/h3-4,11,26H,1-2,5-10,12-14H2
• InChIKey: LWKQNGASGFNDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-8-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-hydroxypropyl)-8-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-hydroxypropyl)-8-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2197106
• LogD (pH = 7.4): 0.5536398
• Log P: 1.3709775
• Molar Refractivity: 96.2113 cm^3
• Polarizability: 36.3628 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.99
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6