N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 355082
• Molecular Formular: C26H34N4O
• Molecular Mass: 418.57436
• Monoisotopic Mass: 418.27326173
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1n(ccc1)c1cnccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccn1c1cccnc1)NCCC1=CCCCC1
• InChI: InChI=1S/C26H34N4O/c31-25(28-14-10-21-6-2-1-3-7-21)24-18-26(24)11-16-29(17-12-26)20-23-9-5-15-30(23)22-8-4-13-27-19-22/h4-6,8-9,13,15,19,24H,1-3,7,10-12,14,16-18,20H2,(H,28,31)
• InChIKey: YAYVLRSRYIWXBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.998716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33778065
• LogD (pH = 7.4): 2.2087047
• Log P: 3.266993
• Molar Refractivity: 135.669 cm^3
• Polarizability: 49.05233 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.51
• LOG S: -4.6
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7