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

• ChemBase ID: 761838
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)c2ccc(NCCC)cc2)CC1
• Canonical SMILES: CCCNc1ccc(cc1)C(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C20H32N4O/c1-4-11-21-18-7-5-17(6-8-18)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: PBSWHEQQFSOLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7903196
• LogD (pH = 7.4): -0.1792933
• Log P: 1.4210411
• Molar Refractivity: 105.787 cm^3
• Polarizability: 39.84009 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: 1.33
• LOG S: -2.85
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4