N-(3-chloro-4-methoxyphenyl)-6-(2-methylbenzoyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 320463
• Molecular Formular: C23H25ClN2O3
• Molecular Mass: 412.9092
• Monoisotopic Mass: 412.15537035
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(C(=O)c1c(C)cccc1)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C1CC21CCN(CC2)C(=O)c1ccccc1C
• InChI: InChI=1S/C23H25ClN2O3/c1-15-5-3-4-6-17(15)22(28)26-11-9-23(10-12-26)14-18(23)21(27)25-16-7-8-20(29-2)19(24)13-16/h3-8,13,18H,9-12,14H2,1-2H3,(H,25,27)
• InChIKey: VCGFLWJRQKGJGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-6-(2-methylbenzoyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-6-(2-methylbenzoyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-6-(2-methylbenzoyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8617857
• LogD (pH = 7.4): 3.861786
• Log P: 3.861786
• Molar Refractivity: 115.1197 cm^3
• Polarizability: 43.407475 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: 3.2
• LOG S: -6.18
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3