1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 550516
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H26N4O3S/c1-3-25-20(27)24(14-16-5-4-6-17(13-16)28-2)19(26)21(25)7-10-23(11-8-21)15-18-22-9-12-29-18/h4-6,9,12-13H,3,7-8,10-11,14-15H2,1-2H3
• InChIKey: WZPFGUFDRMZLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-3-(3-methoxybenzyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.042637683
• LogD (pH = 7.4): 1.4303763
• Log P: 1.632127
• Molar Refractivity: 111.3028 cm^3
• Polarizability: 42.98781 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.39
• LOG S: -2.52
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4