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

• ChemBase ID: 587264
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)C
• InChI: InChI=1S/C21H26N4O3S/c1-23-19(26)21(8-12-24(13-9-21)15-18-22-10-14-29-18)25(20(23)27)11-7-16-3-5-17(28-2)6-4-16/h3-6,10,14H,7-9,11-13,15H2,1-2H3
• InChIKey: RBWWNXAOYCVGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-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): -0.11078441
• LogD (pH = 7.4): 1.3622296
• Log P: 1.5639803
• Molar Refractivity: 111.3092 cm^3
• Polarizability: 42.98986 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: 1.19
• LOG S: -3.14
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5