2-amino-8-(2-benzyl-1,3-thiazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 342297
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CCC2(N=C(NC2=O)N)CC1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)N1CCC2(CC1)N=C(NC2=O)N
• InChI: InChI=1S/C18H19N5O2S/c19-17-21-16(25)18(22-17)6-8-23(9-7-18)15(24)13-11-26-14(20-13)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H3,19,21,22,25)
• InChIKey: KOEZVXWEBOQKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-(2-benzyl-1,3-thiazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-amino-8-(2-benzyl-1,3-thiazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-amino-8-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.75313014
• LogD (pH = 7.4): 0.9543924
• Log P: 0.9576774
• Molar Refractivity: 97.6569 cm^3
• Polarizability: 36.87327 Å^3
• Polar Surface Area: 100.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.32
• LOG S: -3.48
• Polar Surface Area: 100.68 Å^2
• Rotatable Bonds: 3