6-[3-(furan-2-yl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 523366
• Molecular Formular: C26H27N3O3
• Molecular Mass: 429.51088
• Monoisotopic Mass: 429.20524174
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)c1cc(c3occc3)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cccc(c1)c1ccco1)NCCc1ccccn1
• InChI: InChI=1S/C26H27N3O3/c30-24(28-13-9-21-7-1-2-12-27-21)22-18-26(22)10-14-29(15-11-26)25(31)20-6-3-5-19(17-20)23-8-4-16-32-23/h1-8,12,16-17,22H,9-11,13-15,18H2,(H,28,30)
• InChIKey: NZTJYBRSLAMKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(furan-2-yl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[3-(furan-2-yl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[3-(2-furyl)benzoyl]-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.337834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3731823
• LogD (pH = 7.4): 2.4165952
• Log P: 2.41718
• Molar Refractivity: 121.4121 cm^3
• Polarizability: 47.838028 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -6.26
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6