1-ethyl-8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 340458
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1occc1)/C)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccco1)/C)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31N3O4/c1-4-28-24(30)27(18-20-7-5-8-21(16-20)31-3)23(29)25(28)10-12-26(13-11-25)17-19(2)15-22-9-6-14-32-22/h5-9,14-16H,4,10-13,17-18H2,1-3H3/b19-15+
• InChIKey: PVFABMNRDARGKT-XDJHFCHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-3-(3-methoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21291594
• LogD (pH = 7.4): 1.9865648
• Log P: 2.8136914
• Molar Refractivity: 123.7589 cm^3
• Polarizability: 47.408245 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.03
• LOG S: -3.96
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 5