N-(3,3-diphenylpropyl)-6-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 570092
• Molecular Formular: C32H33FN2O2
• Molecular Mass: 496.6150232
• Monoisotopic Mass: 496.25260653
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(C(=O)/C=C/c1ccc(F)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)/C=C/c1ccc(cc1)F)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H33FN2O2/c33-27-14-11-24(12-15-27)13-16-30(36)35-21-18-32(19-22-35)23-29(32)31(37)34-20-17-28(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-16,28-29H,17-23H2,(H,34,37)/b16-13+
• InChIKey: UDLGQGPHXVIVON-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,3-diphenylpropyl)-6-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3,3-diphenylpropyl)-6-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3,3-diphenylpropyl)-6-[(2E)-3-(4-fluorophenyl)-2-propenoyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.844971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4109073
• LogD (pH = 7.4): 5.410908
• Log P: 5.410908
• Molar Refractivity: 145.8264 cm^3
• Polarizability: 55.741425 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.86
• LOG S: -8.47
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8