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

• ChemBase ID: 546197
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C27H29N3O3/c31-25-27(13-16-28(17-14-27)19-24-12-18-33-21-24)30(15-11-22-7-3-1-4-8-22)26(32)29(25)20-23-9-5-2-6-10-23/h1-10,12,18,21H,11,13-17,19-20H2
• InChIKey: XWRZVFCSRQXRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2277418
• LogD (pH = 7.4): 3.0018327
• Log P: 3.8544111
• Molar Refractivity: 127.4366 cm^3
• Polarizability: 49.118114 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.87
• LOG S: -4.36
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 7