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

• ChemBase ID: 595061
• Molecular Formular: C29H30FN3O2
• Molecular Mass: 471.5658032
• Monoisotopic Mass: 471.23220544
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1cc(c3cc(F)ccc3)ccc1)CC2
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)N1CCC2(CC1)CC2C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C29H30FN3O2/c30-25-8-2-6-23(19-25)22-5-1-7-24(18-22)28(35)33-16-11-29(12-17-33)20-26(29)27(34)32-13-3-4-21-9-14-31-15-10-21/h1-2,5-10,14-15,18-19,26H,3-4,11-13,16-17,20H2,(H,32,34)
• InChIKey: MXZDVLWGRVCXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-fluorophenyl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[3-(3-fluorophenyl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(3'-fluoro-3-biphenylyl)carbonyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.434775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7976797
• LogD (pH = 7.4): 3.9126372
• Log P: 3.9143806
• Molar Refractivity: 134.4164 cm^3
• Polarizability: 52.45772 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -7.29
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7