2-{3-[(pyridin-3-yl)amino]propyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 558822
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CCCNc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1CCCNc1cccnc1)CCNCC2
• InChI: InChI=1S/C17H26N4O/c22-16-4-5-17(6-10-18-11-7-17)14-21(16)12-2-9-20-15-3-1-8-19-13-15/h1,3,8,13,18,20H,2,4-7,9-12,14H2
• InChIKey: WCDDGWMJPZRUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(pyridin-3-yl)amino]propyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(pyridin-3-ylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(pyridin-3-ylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7207272
• LogD (pH = 7.4): -2.7305694
• Log P: -0.19154882
• Molar Refractivity: 88.8468 cm^3
• Polarizability: 33.94537 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.13
• LOG S: -2.6
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5