N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[3-(pyridin-3-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 484539
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(C(=O)CCc1cnccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CCc1cccnc1)NCCC1=CCCCC1
• InChI: InChI=1S/C24H33N3O2/c28-22(9-8-20-7-4-13-25-18-20)27-15-11-24(12-16-27)17-21(24)23(29)26-14-10-19-5-2-1-3-6-19/h4-5,7,13,18,21H,1-3,6,8-12,14-17H2,(H,26,29)
• InChIKey: XXDZIUIRDVSTMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[3-(pyridin-3-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[3-(pyridin-3-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-6-[3-(3-pyridinyl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.881749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0748909
• LogD (pH = 7.4): 2.1654809
• Log P: 2.166803
• Molar Refractivity: 115.0206 cm^3
• Polarizability: 44.40665 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: 1.18
• LOG S: -5.04
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7