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

• ChemBase ID: 552247
• Molecular Formular: C25H32N4O4
• Molecular Mass: 452.54598
• Monoisotopic Mass: 452.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1occc1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccco1)CCCc1cccnc1
• InChI: InChI=1S/C25H32N4O4/c1-32-19-17-29-24(31)28(14-3-7-21-6-2-12-26-20-21)23(30)25(29)10-15-27(16-11-25)13-4-8-22-9-5-18-33-22/h2,4-6,8-9,12,18,20H,3,7,10-11,13-17,19H2,1H3/b8-4+
• InChIKey: ZHCCGLPVNLYTQP-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.57758135
• LogD (pH = 7.4): 1.2549022
• Log P: 1.8397754
• Molar Refractivity: 126.5077 cm^3
• Polarizability: 48.37866 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.67
• LOG S: -3.84
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 9