2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-N-propylaniline

• ChemBase ID: 524919
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: C(=O)(c1c(NCCC)cccc1)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CCCNc1ccccc1C(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C20H32N4O/c1-4-11-21-18-8-6-5-7-17(18)19(25)24-12-9-20(10-13-24)16-22(2)14-15-23(20)3/h5-8,21H,4,9-16H2,1-3H3
• InChIKey: ULQXUAVQXOIXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-N-propylaniline
• IUPAC Traditional name: 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-N-propylaniline
• Synonyms: 2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]-N-propylaniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.564142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.126324
• LogD (pH = 7.4): 0.4793507
• Log P: 2.071041
• Molar Refractivity: 105.787 cm^3
• Polarizability: 39.84206 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -3.44
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4