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

• ChemBase ID: 609042
• Molecular Formular: C24H25N5O2S
• Molecular Mass: 447.5526
• Monoisotopic Mass: 447.17289607
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C24H25N5O2S/c30-22-24(9-13-27(14-10-24)18-21-26-12-15-32-21)29(16-19-6-2-1-3-7-19)23(31)28(22)17-20-8-4-5-11-25-20/h1-8,11-12,15H,9-10,13-14,16-18H2
• InChIKey: KTYSIKZKZJJXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 1.11
• LOG S: -3.56
• Polar Surface Area: 69.64 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.31528103
• LogD (pH = 7.4): 1.8137919
• Log P: 2.021263
• Molar Refractivity: 122.0245 cm^3
• Polarizability: 47.299507 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6