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

• ChemBase ID: 352534
• Molecular Formular: C22H25ClN2O3
• Molecular Mass: 400.8985
• Monoisotopic Mass: 400.15537035
• SMILES: C12(C(C1)C(=O)Nc1c(OC)cccc1)CCN(Cc1c(ccc(c1)Cl)O)CC2
• Canonical SMILES: COc1ccccc1NC(=O)C1CC21CCN(CC2)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C22H25ClN2O3/c1-28-20-5-3-2-4-18(20)24-21(27)17-13-22(17)8-10-25(11-9-22)14-15-12-16(23)6-7-19(15)26/h2-7,12,17,26H,8-11,13-14H2,1H3,(H,24,27)
• InChIKey: YFFANZUYHUMGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.699701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8594749
• LogD (pH = 7.4): 2.4807148
• Log P: 2.7552173
• Molar Refractivity: 111.7303 cm^3
• Polarizability: 42.743942 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.14
• LOG S: -4.14
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4