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

• ChemBase ID: 788302
• Molecular Formular: C28H30N4O3
• Molecular Mass: 470.5628
• Monoisotopic Mass: 470.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1occc1)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C28H30N4O3/c33-26-28(13-18-30(19-14-28)16-5-10-25-11-6-20-35-25)32(17-12-23-7-2-1-3-8-23)27(34)31(26)22-24-9-4-15-29-21-24/h1-11,15,20-21H,12-14,16-19,22H2/b10-5+
• InChIKey: DWCCHOSYYUUCCV-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.1666553
• Molar Refractivity: 135.4758 cm^3
• Polarizability: 51.74007 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.77002084
• LogD (pH = 7.4): 2.5821116

供应商提供(Chembridge)

• Log P: 2.79
• LOG S: -4.79
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0