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

• ChemBase ID: 743726
• Molecular Formular: C26H28N4O2S
• Molecular Mass: 460.59112
• Monoisotopic Mass: 460.19329716
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C26H28N4O2S/c31-24-26(11-15-28(16-12-26)18-22-10-17-33-20-22)30(14-9-21-6-2-1-3-7-21)25(32)29(24)19-23-8-4-5-13-27-23/h1-8,10,13,17,20H,9,11-12,14-16,18-19H2
• InChIKey: FKFGTGZXHNTBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46365348
• LogD (pH = 7.4): 2.2312815
• Log P: 3.358407
• Molar Refractivity: 129.3499 cm^3
• Polarizability: 50.005367 Å^3
• Polar Surface Area: 56.75 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: 2.84
• LOG S: -5.24
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7