6-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 823970
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(C(=O)/C=C/c1nc[nH]c1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)/C=C/c1c[nH]cn1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C26H32N4O2/c31-23(9-8-21-17-27-19-29-21)30-14-12-25(13-15-30)16-22(25)24(32)28-18-26(10-4-5-11-26)20-6-2-1-3-7-20/h1-3,6-9,17,19,22H,4-5,10-16,18H2,(H,27,29)(H,28,32)/b9-8+
• InChIKey: CXQKTCXPUBPLQF-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.642407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1201057
• LogD (pH = 7.4): 2.667121
• Log P: 2.6863906
• Molar Refractivity: 125.1426 cm^3
• Polarizability: 48.10726 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.28
• LOG S: -5.75
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6