8-{[4-(furan-2-yl)phenyl]methyl}-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 716821
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c2occc2)cc1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)c1ccco1)Cc1cccnc1
• InChI: InChI=1S/C27H30N4O4/c1-34-17-15-31-26(33)30(20-22-4-2-12-28-18-22)25(32)27(31)10-13-29(14-11-27)19-21-6-8-23(9-7-21)24-5-3-16-35-24/h2-9,12,16,18H,10-11,13-15,17,19-20H2,1H3
• InChIKey: LDPOGJMJLPKDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[4-(furan-2-yl)phenyl]methyl}-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-{[4-(furan-2-yl)phenyl]methyl}-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[4-(2-furyl)benzyl]-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9967332
• LogD (pH = 7.4): 0.7591357
• Log P: 2.1438553
• Molar Refractivity: 131.9693 cm^3
• Polarizability: 52.107677 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.6
• LOG S: -3.68
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 7