N-(3,3-diphenylpropyl)-6-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 471094
• Molecular Formular: C30H35N3O
• Molecular Mass: 453.6184
• Monoisotopic Mass: 453.27801276
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(CC1)CC2C(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H35N3O/c1-23-9-8-14-26(32-23)22-33-19-16-30(17-20-33)21-28(30)29(34)31-18-15-27(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-14,27-28H,15-22H2,1H3,(H,31,34)
• InChIKey: AJSLKWCFUGWOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,3-diphenylpropyl)-6-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3,3-diphenylpropyl)-6-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3,3-diphenylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.736481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.307286
• LogD (pH = 7.4): 3.9840167
• Log P: 4.4015226
• Molar Refractivity: 137.4476 cm^3
• Polarizability: 53.808895 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.99
• LOG S: -6.01
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8