8-hexanoyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 503508
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCCCC)CCC2)Cc1cnccc1
• Canonical SMILES: CCCCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H31N3O2/c1-2-3-4-8-19(25)23-13-6-10-21(16-23)11-9-20(26)24(17-21)15-18-7-5-12-22-14-18/h5,7,12,14H,2-4,6,8-11,13,15-17H2,1H3
• InChIKey: UFXSGHCXDICTTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hexanoyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-hexanoyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-hexanoyl-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9262819
• LogD (pH = 7.4): 1.9975475
• Log P: 1.9985571
• Molar Refractivity: 102.153 cm^3
• Polarizability: 39.849705 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: 2.34
• LOG S: -2.5
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6