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

• ChemBase ID: 412708
• 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)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccco1)/C)CCCc1cccnc1
• InChI: InChI=1S/C25H32N4O3/c1-3-29-24(31)28(13-5-8-21-7-4-12-26-18-21)23(30)25(29)10-14-27(15-11-25)19-20(2)17-22-9-6-16-32-22/h4,6-7,9,12,16-18H,3,5,8,10-11,13-15,19H2,1-2H3/b20-17+
• InChIKey: GOJSLTJPSIDCSK-LVZFUZTISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20631069
• LogD (pH = 7.4): 1.6584623
• Log P: 2.48692
• Molar Refractivity: 124.4948 cm^3
• Polarizability: 47.674904 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.32
• LOG S: -4.55
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 7