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

• ChemBase ID: 476458
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccccc1)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccccc1)CCC(C)C
• InChI: InChI=1S/C23H33N3O2/c1-4-25-21(27)23(26(22(25)28)16-12-19(2)3)13-17-24(18-14-23)15-8-11-20-9-6-5-7-10-20/h5-11,19H,4,12-18H2,1-3H3/b11-8+
• InChIKey: DYBQNEDISNZIBH-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7835247
• LogD (pH = 7.4): 2.5509253
• Log P: 3.5541997
• Molar Refractivity: 114.4324 cm^3
• Polarizability: 43.95769 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.76
• LOG S: -4.43
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5