8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 453818
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1occc1)/C)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccco1)/C)Cc1ccccn1)C
• InChI: InChI=1S/C25H32N4O3/c1-19(2)16-29-24(31)28(18-21-7-4-5-11-26-21)23(30)25(29)9-12-27(13-10-25)17-20(3)15-22-8-6-14-32-22/h4-8,11,14-15,19H,9-10,12-13,16-18H2,1-3H3/b20-15+
• InChIKey: QMYKYQLWJUHTOQ-HMMYKYKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-1-isobutyl-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1047978
• LogD (pH = 7.4): 1.8953112
• Log P: 2.7226574
• Molar Refractivity: 123.6122 cm^3
• Polarizability: 47.673615 Å^3
• Polar Surface Area: 69.89 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: 2.54
• LOG S: -4.16
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 6