4-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-N-(pyridin-4-ylmethyl)aniline

• ChemBase ID: 408211
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C(=O)(N1CCC2(CC1)CCNCC2)c1ccc(NCc2ccncc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NCc1ccncc1)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C22H28N4O/c27-21(26-15-9-22(10-16-26)7-13-24-14-8-22)19-1-3-20(4-2-19)25-17-18-5-11-23-12-6-18/h1-6,11-12,24-25H,7-10,13-17H2
• InChIKey: GGQGTRXZGAQXCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-N-(pyridin-4-ylmethyl)aniline
• IUPAC Traditional name: 4-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-N-(pyridin-4-ylmethyl)aniline
• Synonyms: 4-(3,9-diazaspiro[5.5]undec-3-ylcarbonyl)-N-(pyridin-4-ylmethyl)aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.643623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7932421
• LogD (pH = 7.4): -1.2110738
• Log P: 1.5483052
• Molar Refractivity: 109.9752 cm^3
• Polarizability: 41.48021 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.91
• LOG S: -1.33
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4