1-benzyl-8-[(2E)-3-phenylprop-2-en-1-yl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 328488
• Molecular Formular: C29H30N4O2
• Molecular Mass: 466.5741
• Monoisotopic Mass: 466.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccccc1)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C29H30N4O2/c34-27-29(16-20-31(21-17-29)19-9-14-24-10-3-1-4-11-24)33(22-25-12-5-2-6-13-25)28(35)32(27)23-26-15-7-8-18-30-26/h1-15,18H,16-17,19-23H2/b14-9+
• InChIKey: AHVDUNRKJMAXEW-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-8-[(2E)-3-phenylprop-2-en-1-yl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-8-[(2E)-3-phenylprop-2-en-1-yl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-8-[(2E)-3-phenyl-2-propen-1-yl]-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0991555
• LogD (pH = 7.4): 2.8820643
• Log P: 3.8992195
• Molar Refractivity: 137.8077 cm^3
• Polarizability: 53.04566 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.18
• LOG S: -4.93
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7