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

• ChemBase ID: 645300
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/C)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/C)CCCc1cccnc1
• InChI: InChI=1S/C27H34N4O2/c1-3-31-26(33)30(16-8-12-24-11-7-15-28-20-24)25(32)27(31)13-17-29(18-14-27)21-22(2)19-23-9-5-4-6-10-23/h4-7,9-11,15,19-20H,3,8,12-14,16-18,21H2,1-2H3/b22-19+
• InChIKey: WBCJALZQPCJHNF-ZBJSNUHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-[(2E)-2-methyl-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)-2-methyl-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)-2-methyl-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): 0.33239222
• LogD (pH = 7.4): 2.1382947
• Log P: 3.4266734
• Molar Refractivity: 132.1039 cm^3
• Polarizability: 50.812813 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: 3.15
• LOG S: -5.2
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7