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

• ChemBase ID: 733974
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)c1c(cc(NC(=O)C)cc1)C
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)c1ccc(cc1C)NC(=O)C)C
• InChI: InChI=1S/C20H30N4O2/c1-15-13-17(21-16(2)25)5-6-18(15)19(26)24-9-7-20(8-10-24)14-22(3)11-12-23(20)4/h5-6,13H,7-12,14H2,1-4H3,(H,21,25)
• InChIKey: UADBCNXWICUBGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.765247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3749125
• LogD (pH = 7.4): -0.7699059
• Log P: 0.8200644
• Molar Refractivity: 106.2248 cm^3
• Polarizability: 39.8147 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: 0.21
• LOG S: -3.3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2