6-(3-chlorobenzoyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 478428
• Molecular Formular: C23H26ClN3O2
• Molecular Mass: 411.92444
• Monoisotopic Mass: 411.17135477
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1cc(Cl)ccc1)CC2
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC2(CC1)CC2C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C23H26ClN3O2/c24-19-5-1-4-18(15-19)22(29)27-13-8-23(9-14-27)16-20(23)21(28)26-10-2-3-17-6-11-25-12-7-17/h1,4-7,11-12,15,20H,2-3,8-10,13-14,16H2,(H,26,28)
• InChIKey: QGSHMGGZSYDHBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chlorobenzoyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(3-chlorobenzoyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(3-chlorobenzoyl)-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.611797
• LogD (pH = 7.4): 2.7267544
• Log P: 2.728498
• Molar Refractivity: 113.8686 cm^3
• Polarizability: 43.734886 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -5.79
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6