9-[(2E)-3-phenylprop-2-en-1-yl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 515940
• Molecular Formular: C25H31N3O
• Molecular Mass: 389.53314
• Monoisotopic Mass: 389.24671263
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)C/C=C/c1ccccc1)CCc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H31N3O/c29-24-10-12-25(21-28(24)17-11-23-8-4-15-26-20-23)13-18-27(19-14-25)16-5-9-22-6-2-1-3-7-22/h1-9,15,20H,10-14,16-19,21H2/b9-5+
• InChIKey: IFXHUMUGOZJSIS-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2E)-3-phenylprop-2-en-1-yl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2E)-3-phenylprop-2-en-1-yl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2E)-3-phenylprop-2-en-1-yl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.11937454
• LogD (pH = 7.4): 1.9265417
• Log P: 3.2045634
• Molar Refractivity: 119.2921 cm^3
• Polarizability: 45.949574 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.37
• LOG S: -3.62
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6