N-(3,5-dimethylphenyl)-6-(2,7,8-trimethylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 323040
• Molecular Formular: C29H33N3O2
• Molecular Mass: 455.59122
• Monoisotopic Mass: 455.25727731
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(C(=O)c1c3c(nc(c1)C)c(c(cc3)C)C)CC2
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)C1CC21CCN(CC2)C(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C29H33N3O2/c1-17-12-18(2)14-22(13-17)31-27(33)25-16-29(25)8-10-32(11-9-29)28(34)24-15-20(4)30-26-21(5)19(3)6-7-23(24)26/h6-7,12-15,25H,8-11,16H2,1-5H3,(H,31,33)
• InChIKey: QKZHHZRVWDQERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-6-(2,7,8-trimethylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-6-(2,7,8-trimethylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3,5-dimethylphenyl)-6-[(2,7,8-trimethyl-4-quinolinyl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2354355
• LogD (pH = 7.4): 5.2445836
• Log P: 5.2447014
• Molar Refractivity: 137.4881 cm^3
• Polarizability: 52.68788 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.68
• LOG S: -8.42
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3