methyl 2-{8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate

• ChemBase ID: 483456
• Molecular Formular: C21H29N3O6
• Molecular Mass: 419.47146
• Monoisotopic Mass: 419.20563566
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1occc1)/C)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccco1)/C)CC(=O)OC
• InChI: InChI=1S/C21H29N3O6/c1-16(13-17-5-4-11-30-17)14-22-8-6-21(7-9-22)19(26)23(15-18(25)29-3)20(27)24(21)10-12-28-2/h4-5,11,13H,6-10,12,14-15H2,1-3H3/b16-13+
• InChIKey: BOETYXGDULBZMW-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC Traditional name: methyl 2-{8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• Synonyms: methyl [8-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.133791
• LogD (pH = 7.4): -0.36014217
• Log P: 0.4669835
• Molar Refractivity: 109.8317 cm^3
• Polarizability: 42.36388 Å^3
• Polar Surface Area: 92.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.54
• LOG S: -2.45
• Polar Surface Area: 92.53 Å^2
• Rotatable Bonds: 7