3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 788975
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1occc1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccco1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H29N3O3/c1-2-27-24(30)28(21-17-19-7-3-4-8-20(19)18-21)23(29)25(27)11-14-26(15-12-25)13-5-9-22-10-6-16-31-22/h3-10,16,21H,2,11-15,17-18H2,1H3/b9-5+
• InChIKey: XGUOMFRBTAAIOW-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(2E)-3-(2-furyl)-2-propen-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.79141563
• LogD (pH = 7.4): 2.5327754
• Log P: 3.1163182
• Molar Refractivity: 120.7485 cm^3
• Polarizability: 45.999226 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -5.16
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 4