6-(2-chlorobenzoyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 314148
• Molecular Formular: C22H24ClN3O2
• Molecular Mass: 397.89786
• Monoisotopic Mass: 397.1557047
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)c1c(Cl)cccc1)CC2
• Canonical SMILES: Clc1ccccc1C(=O)N1CCC2(CC1)CC2C(=O)NCCc1ccccn1
• InChI: InChI=1S/C22H24ClN3O2/c23-19-7-2-1-6-17(19)21(28)26-13-9-22(10-14-26)15-18(22)20(27)25-12-8-16-5-3-4-11-24-16/h1-7,11,18H,8-10,12-15H2,(H,25,27)
• InChIKey: NHCONBLUDUBICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorobenzoyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(2-chlorobenzoyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(2-chlorobenzoyl)-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.1
• LOG S: -5.42
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.2697551
• LogD (pH = 7.4): 2.3131678
• Log P: 2.3137527
• Molar Refractivity: 108.6898 cm^3
• Polarizability: 41.913483 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.626255
• H Acceptors: 3
• H Donor: 1