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

• ChemBase ID: 539539
• Molecular Formular: C22H31ClN2O2
• Molecular Mass: 390.94674
• Monoisotopic Mass: 390.20740592
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(CC1CCCCC1)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C1CC21CCN(CC2)CC1CCCCC1
• InChI: InChI=1S/C22H31ClN2O2/c1-27-20-8-7-17(13-19(20)23)24-21(26)18-14-22(18)9-11-25(12-10-22)15-16-5-3-2-4-6-16/h7-8,13,16,18H,2-6,9-12,14-15H2,1H3,(H,24,26)
• InChIKey: SSVCJLBAWKKZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.225001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91685146
• LogD (pH = 7.4): 1.78231
• Log P: 4.381579
• Molar Refractivity: 110.8818 cm^3
• Polarizability: 42.891087 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.76
• LOG S: -5.0
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4