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

• ChemBase ID: 361343
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccccc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccccc1)CCCc1cccnc1
• InChI: InChI=1S/C26H32N4O2/c1-2-30-25(32)29(18-8-13-23-11-6-16-27-21-23)24(31)26(30)14-19-28(20-15-26)17-7-12-22-9-4-3-5-10-22/h3-7,9-12,16,21H,2,8,13-15,17-20H2,1H3/b12-7+
• InChIKey: MKPLPYADRKPIDB-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-[(2E)-3-phenylprop-2-en-1-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-[(2E)-3-phenylprop-2-en-1-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[(2E)-3-phenyl-2-propen-1-yl]-3-[3-(3-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): 0.3201818
• LogD (pH = 7.4): 2.1787064
• Log P: 3.1833122
• Molar Refractivity: 127.8219 cm^3
• Polarizability: 48.96946 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.75
• LOG S: -4.87
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7