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

• ChemBase ID: 346520
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2occc2)ccc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccco1)CCCc1cccnc1
• InChI: InChI=1S/C28H32N4O3/c1-2-32-27(34)31(15-5-9-22-8-4-14-29-20-22)26(33)28(32)12-16-30(17-13-28)21-23-7-3-10-24(19-23)25-11-6-18-35-25/h3-4,6-8,10-11,14,18-20H,2,5,9,12-13,15-17,21H2,1H3
• InChIKey: XAZFYFRGNWLJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-{[3-(furan-2-yl)phenyl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-{[3-(furan-2-yl)phenyl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[3-(2-furyl)benzyl]-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): 0.16741076
• LogD (pH = 7.4): 1.9656996
• Log P: 3.2808685
• Molar Refractivity: 135.0304 cm^3
• Polarizability: 53.266018 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: 3.61
• LOG S: -5.35
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 7