N-(4-chloro-3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}phenyl)acetamide

• ChemBase ID: 325262
• Molecular Formular: C19H27ClN4O2
• Molecular Mass: 378.89628
• Monoisotopic Mass: 378.1822538
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)Cl)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C19H27ClN4O2/c1-14(25)21-15-4-5-17(20)16(12-15)18(26)24-11-10-23(3)19(13-24)6-8-22(2)9-7-19/h4-5,12H,6-11,13H2,1-3H3,(H,21,25)
• InChIKey: KCGXJPDRMMTOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-chloro-3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}phenyl)acetamide
• Synonyms: N-{4-chloro-3-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8296828
• LogD (pH = 7.4): -0.6764771
• Log P: 0.9106877
• Molar Refractivity: 105.9884 cm^3
• Polarizability: 39.9479 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.66
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2