6-({4-[methyl(phenyl)amino]phenyl}methyl)-N-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 348501
• Molecular Formular: C28H32N4O
• Molecular Mass: 440.57988
• Monoisotopic Mass: 440.25761166
• SMILES: C12(C(C1)C(=O)NCc1cnccc1)CCN(Cc1ccc(N(c3ccccc3)C)cc1)CC2
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCC2(CC1)CC2C(=O)NCc1cccnc1
• InChI: InChI=1S/C28H32N4O/c1-31(24-7-3-2-4-8-24)25-11-9-22(10-12-25)21-32-16-13-28(14-17-32)18-26(28)27(33)30-20-23-6-5-15-29-19-23/h2-12,15,19,26H,13-14,16-18,20-21H2,1H3,(H,30,33)
• InChIKey: YVQUUTRAFWUAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({4-[methyl(phenyl)amino]phenyl}methyl)-N-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-({4-[methyl(phenyl)amino]phenyl}methyl)-N-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-{4-[methyl(phenyl)amino]benzyl}-N-(3-pyridinylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3874445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5075536
• LogD (pH = 7.4): 2.2362025
• Log P: 3.6982296
• Molar Refractivity: 132.7616 cm^3
• Polarizability: 51.31473 Å^3
• Polar Surface Area: 48.47 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: 3.54
• LOG S: -5.14
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7