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

• ChemBase ID: 861149
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCC)CCC2)Cc1cnccc1
• Canonical SMILES: CCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C19H27N3O2/c1-2-5-17(23)21-11-4-8-19(14-21)9-7-18(24)22(15-19)13-16-6-3-10-20-12-16/h3,6,10,12H,2,4-5,7-9,11,13-15H2,1H3
• InChIKey: PTONLQQKTBGOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0371449
• LogD (pH = 7.4): 1.1084101
• Log P: 1.1094198
• Molar Refractivity: 92.951 cm^3
• Polarizability: 36.1686 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.27
• LOG S: -1.39
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4