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

• ChemBase ID: 342618
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccccc1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-27-24(31)29(18-6-10-22-11-15-26-16-12-22)23(30)25(27)13-19-28(20-14-25)17-5-9-21-7-3-2-4-8-21/h2-5,7-9,11-12,15-16H,6,10,13-14,17-20H2,1H3/b9-5+
• InChIKey: QNBOYDKRSFWPRL-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.09376597
• LogD (pH = 7.4): 1.7846589
• Log P: 2.8265042
• Molar Refractivity: 123.0733 cm^3
• Polarizability: 47.125946 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: 2.22
• LOG S: -4.77
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7