N-(3,3-diphenylpropyl)-6-[2-(1H-imidazol-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 707843
• Molecular Formular: C28H32N4O2
• Molecular Mass: 456.57928
• Monoisotopic Mass: 456.25252628
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(C(=O)Cn1cncc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cn1cncc1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H32N4O2/c33-26(20-31-18-15-29-21-31)32-16-12-28(13-17-32)19-25(28)27(34)30-14-11-24(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,15,18,21,24-25H,11-14,16-17,19-20H2,(H,30,34)
• InChIKey: BYXIJESLCFNGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,3-diphenylpropyl)-6-[2-(1H-imidazol-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3,3-diphenylpropyl)-6-[2-(imidazol-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3,3-diphenylpropyl)-6-(1H-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.747927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1647444
• LogD (pH = 7.4): 2.6291783
• Log P: 2.6885552
• Molar Refractivity: 132.5442 cm^3
• Polarizability: 51.230213 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -5.77
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8