2-{2,7-diazaspiro[4.5]decane-2-carbonyl}-N-propylaniline

• ChemBase ID: 520177
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: C(=O)(N1CC2(CC1)CNCCC2)c1c(NCCC)cccc1
• Canonical SMILES: CCCNc1ccccc1C(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C18H27N3O/c1-2-10-20-16-7-4-3-6-15(16)17(22)21-12-9-18(14-21)8-5-11-19-13-18/h3-4,6-7,19-20H,2,5,8-14H2,1H3
• InChIKey: LIEDNQAKKTYKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,7-diazaspiro[4.5]decane-2-carbonyl}-N-propylaniline
• IUPAC Traditional name: 2-{2,7-diazaspiro[4.5]decane-2-carbonyl}-N-propylaniline
• Synonyms: 2-(2,7-diazaspiro[4.5]dec-2-ylcarbonyl)-N-propylaniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.563446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.78784734
• LogD (pH = 7.4): -0.17150344
• Log P: 2.438081
• Molar Refractivity: 91.8831 cm^3
• Polarizability: 34.629353 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.52
• LOG S: -3.55
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4