6-[3-(prop-2-en-1-yloxy)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 376906
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1cc(OCC=C)ccc1)CC2
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC2(CC1)CC2C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C26H31N3O3/c1-2-17-32-22-7-3-6-21(18-22)25(31)29-15-10-26(11-16-29)19-23(26)24(30)28-12-4-5-20-8-13-27-14-9-20/h2-3,6-9,13-14,18,23H,1,4-5,10-12,15-17,19H2,(H,28,30)
• InChIKey: VXHRKJFKONGCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(prop-2-en-1-yloxy)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[3-(prop-2-en-1-yloxy)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[3-(allyloxy)benzoyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.277777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.581331
• LogD (pH = 7.4): 2.6962883
• Log P: 2.6980317
• Molar Refractivity: 124.6897 cm^3
• Polarizability: 47.820637 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -5.82
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9