6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 326923
• Molecular Formular: C23H27ClN2O2
• Molecular Mass: 398.92568
• Monoisotopic Mass: 398.17610579
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(Cc1c(ccc(c1)Cl)O)CC2
• Canonical SMILES: Clc1ccc(c(c1)CN1CCC2(CC1)CC2C(=O)Nc1cc(C)cc(c1)C)O
• InChI: InChI=1S/C23H27ClN2O2/c1-15-9-16(2)11-19(10-15)25-22(28)20-13-23(20)5-7-26(8-6-23)14-17-12-18(24)3-4-21(17)27/h3-4,9-12,20,27H,5-8,13-14H2,1-2H3,(H,25,28)
• InChIKey: XRRDRQDEKCFARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(5-chloro-2-hydroxybenzyl)-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6997104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0439882
• LogD (pH = 7.4): 3.6652322
• Log P: 3.9397478
• Molar Refractivity: 115.3495 cm^3
• Polarizability: 43.7474 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.66
• LOG S: -5.45
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4