2-[(2E)-3-phenylprop-2-en-1-yl]-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 646617
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ncccc1)CC2)C/C=C/c1ccccc1
• Canonical SMILES: O=C1CC2(CN1C/C=C/c1ccccc1)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C23H27N3O/c27-22-17-23(19-26(22)14-6-9-20-7-2-1-3-8-20)11-15-25(16-12-23)18-21-10-4-5-13-24-21/h1-10,13H,11-12,14-19H2/b9-6+
• InChIKey: KZLRMUPKJHLYLU-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-phenylprop-2-en-1-yl]-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(2E)-3-phenylprop-2-en-1-yl]-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-[(2E)-3-phenyl-2-propen-1-yl]-8-(2-pyridinylmethyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47044358
• LogD (pH = 7.4): 2.142919
• Log P: 2.5528054
• Molar Refractivity: 109.4139 cm^3
• Polarizability: 42.25724 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.61
• LOG S: -2.77
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5