6-{[3-(2-hydroxyethoxy)phenyl]methyl}-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 367600
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: C12(C(C1)C(=O)Nc1c(OC)cccc1)CCN(Cc1cc(OCCO)ccc1)CC2
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC2(CC1)CC2C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C24H30N2O4/c1-29-22-8-3-2-7-21(22)25-23(28)20-16-24(20)9-11-26(12-10-24)17-18-5-4-6-19(15-18)30-14-13-27/h2-8,15,20,27H,9-14,16-17H2,1H3,(H,25,28)
• InChIKey: LKJLHXUNHJFORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(2-hydroxyethoxy)phenyl]methyl}-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-{[3-(2-hydroxyethoxy)phenyl]methyl}-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[3-(2-hydroxyethoxy)benzyl]-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.53
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 1.85

JChem

• Molar Refractivity: 117.7001 cm^3
• Polarizability: 45.256165 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.3639555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.34639153
• LogD (pH = 7.4): 1.4024985
• Log P: 2.5399508