2-butyl-8-[3-(pyridin-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 502025
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1cnccc1)CCC2)CCCC
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)CCc2cccnc2)CCC1=O
• InChI: InChI=1S/C21H31N3O2/c1-2-3-13-23-16-21(11-9-20(23)26)10-5-14-24(17-21)19(25)8-7-18-6-4-12-22-15-18/h4,6,12,15H,2-3,5,7-11,13-14,16-17H2,1H3
• InChIKey: GDPVIZXUHNGRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-[3-(pyridin-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-[3-(pyridin-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-[3-(3-pyridinyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7507374
• LogD (pH = 7.4): 1.8413274
• Log P: 1.8426497
• Molar Refractivity: 102.307 cm^3
• Polarizability: 39.851734 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -2.54
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6