2-(phenoxymethyl)-8-[2-(thiophen-3-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 529415
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: C12(N=C(NC1=O)COc1ccccc1)CCN(C(=O)Cc1cscc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N=C(NC2=O)COc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C20H21N3O3S/c24-18(12-15-6-11-27-14-15)23-9-7-20(8-10-23)19(25)21-17(22-20)13-26-16-4-2-1-3-5-16/h1-6,11,14H,7-10,12-13H2,(H,21,22,25)
• InChIKey: VEAXPNWPEGGBJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenoxymethyl)-8-[2-(thiophen-3-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(phenoxymethyl)-8-[2-(thiophen-3-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(phenoxymethyl)-8-(3-thienylacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.945107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5083148
• LogD (pH = 7.4): 1.5095032
• Log P: 1.5095196
• Molar Refractivity: 101.9784 cm^3
• Polarizability: 39.38231 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.49
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5