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

• ChemBase ID: 845321
• Molecular Formular: C25H29N3O5
• Molecular Mass: 451.51486
• Monoisotopic Mass: 451.21072104
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1occc1)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccco1)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O5/c1-32-22(29)19-27-23(30)25(28(24(27)31)15-11-20-7-3-2-4-8-20)12-16-26(17-13-25)14-5-9-21-10-6-18-33-21/h2-10,18H,11-17,19H2,1H3/b9-5+
• InChIKey: RMSQDOWWWODKGM-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.041170247
• LogD (pH = 7.4): 1.7001895
• Log P: 2.2837322
• Molar Refractivity: 123.8738 cm^3
• Polarizability: 47.51807 Å^3
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.96
• LOG S: -4.18
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 8