N-(3,3-diphenylpropyl)-6-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 337939
• Molecular Formular: C29H33N3O
• Molecular Mass: 439.59182
• Monoisotopic Mass: 439.26236269
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(Cc1cnccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccnc1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H33N3O/c33-28(27-20-29(27)14-18-32(19-15-29)22-23-8-7-16-30-21-23)31-17-13-26(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-12,16,21,26-27H,13-15,17-20,22H2,(H,31,33)
• InChIKey: BQFRFDJMHNSHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,3-diphenylpropyl)-6-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3,3-diphenylpropyl)-6-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3,3-diphenylpropyl)-6-(3-pyridinylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.771796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4856358
• LogD (pH = 7.4): 3.258456
• Log P: 4.1886806
• Molar Refractivity: 133.3783 cm^3
• Polarizability: 52.040985 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: 3.49
• LOG S: -5.31
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8