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

• ChemBase ID: 819367
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1occc1)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C26H28N4O3/c31-24-26(11-15-28(16-12-26)20-23-9-5-17-33-23)30(14-10-21-6-2-1-3-7-21)25(32)29(24)19-22-8-4-13-27-18-22/h1-9,13,17-18H,10-12,14-16,19-20H2
• InChIKey: XCMIDUAMXDXSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(furan-2-ylmethyl)-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(furan-2-ylmethyl)-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2-furylmethyl)-1-(2-phenylethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18350743
• LogD (pH = 7.4): 1.6610142
• Log P: 2.5567398
• Molar Refractivity: 125.1572 cm^3
• Polarizability: 48.22038 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: -3.59
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 7