3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(3,5-dimethylphenyl)-3-oxopropanamide

• ChemBase ID: 338483
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(C(=O)CC(=O)Nc2cc(cc(c2)C)C)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H32N4O2/c1-16-11-17(2)13-18(12-16)22-19(26)14-20(27)25-10-9-24(4)21(15-25)5-7-23(3)8-6-21/h11-13H,5-10,14-15H2,1-4H3,(H,22,26)
• InChIKey: ZIMVMWZRVZYDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(3,5-dimethylphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(3,5-dimethylphenyl)-3-oxopropanamide
• Synonyms: N-(3,5-dimethylphenyl)-3-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.110814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4121602
• LogD (pH = 7.4): -0.0635919
• Log P: 1.5681313
• Molar Refractivity: 110.3539 cm^3
• Polarizability: 41.79797 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -4.04
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3