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

• ChemBase ID: 467911
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1ccc(c3occc3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)c1ccco1)NCCCc1ccncc1
• InChI: InChI=1S/C27H29N3O3/c31-25(29-13-1-3-20-9-14-28-15-10-20)23-19-27(23)11-16-30(17-12-27)26(32)22-7-5-21(6-8-22)24-4-2-18-33-24/h2,4-10,14-15,18,23H,1,3,11-13,16-17,19H2,(H,29,31)
• InChIKey: KWYRCYYVQNZMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -6.46

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.283947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7152245
• LogD (pH = 7.4): 2.8301818
• Log P: 2.8319252
• Molar Refractivity: 126.5909 cm^3
• Polarizability: 49.68091 Å^3
• Polar Surface Area: 75.44 Å^2