N-(3-chloro-4-methoxyphenyl)-6-(3,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 341248
• Molecular Formular: C24H27ClN2O3
• Molecular Mass: 426.93578
• Monoisotopic Mass: 426.17102041
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(C(=O)c1cc(c(cc1)C)C)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C1CC21CCN(CC2)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C24H27ClN2O3/c1-15-4-5-17(12-16(15)2)23(29)27-10-8-24(9-11-27)14-19(24)22(28)26-18-6-7-21(30-3)20(25)13-18/h4-7,12-13,19H,8-11,14H2,1-3H3,(H,26,28)
• InChIKey: CSYHUFPAOHFFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-6-(3,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-6-(3,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-6-(3,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.375207
• LogD (pH = 7.4): 4.3752074
• Log P: 4.3752074
• Molar Refractivity: 120.1609 cm^3
• Polarizability: 45.16842 Å^3
• Polar Surface Area: 58.64 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: 3.64
• LOG S: -6.84
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3