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

• ChemBase ID: 590115
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O3S/c1-28-13-12-24-19(26)21(25(20(24)27)15-17-5-3-2-4-6-17)7-10-23(11-8-21)16-18-22-9-14-29-18/h2-6,9,14H,7-8,10-13,15-16H2,1H3
• InChIKey: GXRDHBMAOWNXJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-3-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-3-(2-methoxyethyl)-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): -0.30288288
• LogD (pH = 7.4): 1.1787634
• Log P: 1.3860149
• Molar Refractivity: 111.1345 cm^3
• Polarizability: 43.00441 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.17
• LOG S: -2.3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6