8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(2-methoxyethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 674054
• Molecular Formular: C23H32ClN3O3
• Molecular Mass: 433.97148
• Monoisotopic Mass: 433.21321958
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CCOC)CC(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/Cl)CC(C)C
• InChI: InChI=1S/C23H32ClN3O3/c1-18(2)16-26-21(28)23(27(22(26)29)13-14-30-3)9-11-25(12-10-23)17-20(24)15-19-7-5-4-6-8-19/h4-8,15,18H,9-14,16-17H2,1-3H3/b20-15-
• InChIKey: AXPZXVURTNFECT-HKWRFOASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(2-methoxyethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(2-methoxyethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-3-isobutyl-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 3.52
• LOG S: -3.97

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2347875
• LogD (pH = 7.4): 2.7724547
• Log P: 3.0205646
• Molar Refractivity: 120.7655 cm^3
• Polarizability: 46.481213 Å^3
• Polar Surface Area: 53.09 Å^2