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

• ChemBase ID: 507835
• Molecular Formular: C28H34ClN3O3
• Molecular Mass: 496.04086
• Monoisotopic Mass: 495.22886964
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C/C(=C/c1ccccc1)/Cl)CC(C)C
• InChI: InChI=1S/C28H34ClN3O3/c1-21(2)18-32-27(34)31(19-23-9-11-25(35-3)12-10-23)26(33)28(32)13-15-30(16-14-28)20-24(29)17-22-7-5-4-6-8-22/h4-12,17,21H,13-16,18-20H2,1-3H3/b24-17-
• InChIKey: LCOZNTDCQHNNFC-ULJHMMPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.848564
• LogD (pH = 7.4): 4.386232
• Log P: 4.6343417
• Molar Refractivity: 140.7978 cm^3
• Polarizability: 54.204163 Å^3
• Polar Surface Area: 53.09 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: 4.94
• LOG S: -5.28
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6